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Example 9



Approximate 3D graphical representations
(This is just an illustrative and approximate 3D-like view of the molecule)
tetrahydrofuran - atoms as 3D circles
SVG version


Chimeral - spectra

 
Furan, tetrahydro- - UV/VIS SPECTRUM
SVG version
 
Furan, tetrahydro- - UV/VIS SPECTRUM
SVG version
 
Furan, tetrahydro- - UV/VIS SPECTRUM
SVG version


Source code


<document>
     <cml title="tetrahydrofuran" id="cml_tetrahydrofuran_karne">
          <molecule title="tetrahydrofuran" id="mol_tetrahydrofuran_karne">
               <formula>C4 H8 O</formula>
               <string title="CAS">109-99-9</string>
               <float title="molecular weight">72.1066</float>
               <string title="ACX">I1001473</string>
               <string title="DOT">UN 2056</string>
               <string title="RTECS">LU5950000</string>
               <float title="melting point" units="degC">-108.3</float>
               <float title="boiling point" units="degC">65</float>
               <float title="specific gravity">0.886</float>
               <float title="water solubility" convention="g/100 mL at 23 degC">30</float>
               <string title="comments">Colorless liquid with an ether-like odor detectable at 2 to 50 ppm. HYGROSCOPIC</string>
               <list title="alternate names">
                    <string title="name">THF</string>
                    <string title="name">1,4-Epoxybutane</string>
                    <string title="name">Butylene oxide</string>
                    <string title="name">Cyclotetramethylene</string>
                    <string title="name">tetramethylene oxide</string>
                    <string title="name">oxacyclopentane</string>
                    <string title="name">Cyclotetramethylene oxide</string>
                    <string title="name">Furanidine</string>
                    <string title="name">Hydrofuran</string>
                    <string title="name">oxolane</string>
               </list>
               <atomArray>
                    <atom id="tetrahydrofuran_karne_a_1">
                         <float builtin="x3" units="A">0.0300</float>
                         <float builtin="y3" units="A">-1.1700</float>
                         <float builtin="z3" units="A">0.0000</float>
                         <string builtin="elementType">O</string>
                    </atom>
                    <atom id="tetrahydrofuran_karne_a_2">
                         <float builtin="x3" units="A">-1.2200</float>
                         <float builtin="y3" units="A">-0.2900</float>
                         <float builtin="z3" units="A">0.0000</float>
                         <string builtin="elementType">C</string>
                    </atom>
                    <atom id="tetrahydrofuran_karne_a_3">
                         <float builtin="x3" units="A">1.2400</float>
                         <float builtin="y3" units="A">-0.2800</float>
                         <float builtin="z3" units="A">0.0000</float>
                         <string builtin="elementType">C</string>
                    </atom>
                    <atom id="tetrahydrofuran_karne_a_4">
                         <float builtin="x3" units="A">-0.7700</float>
                         <float builtin="y3" units="A">1.1600</float>
                         <float builtin="z3" units="A">0.0000</float>
                         <string builtin="elementType">C</string>
                    </atom>
                    <atom id="tetrahydrofuran_karne_a_5">
                         <float builtin="x3" units="A">0.7700</float>
                         <float builtin="y3" units="A">1.1600</float>
                         <float builtin="z3" units="A">0.0000</float>
                         <string builtin="elementType">C</string>
                    </atom>
               </atomArray>
               <bondArray>
                    <bond id="tetrahydrofuran_karne_b_1">
                         <string builtin="atomRef">tetrahydrofuran_karne_a_2</string>
                         <string builtin="atomRef">tetrahydrofuran_karne_a_1</string>
                         <string builtin="order" convention="MDL">1</string>
                    </bond>
                    <bond id="tetrahydrofuran_karne_b_2">
                         <string builtin="atomRef">tetrahydrofuran_karne_a_3</string>
                         <string builtin="atomRef">tetrahydrofuran_karne_a_1</string>
                         <string builtin="order" convention="MDL">1</string>
                    </bond>
                    <bond id="tetrahydrofuran_karne_b_3">
                         <string builtin="atomRef">tetrahydrofuran_karne_a_4</string>
                         <string builtin="atomRef">tetrahydrofuran_karne_a_2</string>
                         <string builtin="order" convention="MDL">1</string>
                    </bond>
                    <bond id="tetrahydrofuran_karne_b_4">
                         <string builtin="atomRef">tetrahydrofuran_karne_a_5</string>
                         <string builtin="atomRef">tetrahydrofuran_karne_a_3</string>
                         <string builtin="order" convention="MDL">1</string>
                    </bond>
                    <bond id="tetrahydrofuran_karne_b_5">
                         <string builtin="atomRef">tetrahydrofuran_karne_a_4</string>
                         <string builtin="atomRef">tetrahydrofuran_karne_a_5</string>
                         <string builtin="order" convention="MDL">1</string>
                    </bond>
               </bondArray>
          </molecule>
          <chimeral:spectrum title="Furan, tetrahydro-" id="spect_furantetrahydro-_uvvis_1" convention="JCAMP-DX= 4.24" xmlns:chimeral="http://www.ch.ic.ac.uk/chimeral/" >
               <string title="datatype">UV/VIS SPECTRUM</string>
               <string title="origin">INSTITUTE OF ENERGY PROBLEMS OF CHEMICAL PHYSICS, RAS</string>
               <string title="owner">INEP CP RAS, NIST OSRD</string>
               <string title="xunits">Wavelength (nm)</string>
               <string title="yunits">Logarithm epsilon</string>
               <float title="firstx" convention="Wavelength (nm)">199.1212</float>
               <float title="lastx" convention="Wavelength (nm)">161.9523</float>
               <float title="xfactor">1.000000</float>
               <float title="yfactor">1.000000</float>
               <float title="npoints">1129</float>
               <list title="xypairs" convention="(XY..XY)">
                    <coordinate2 id="furantetrahydro-_uvvis_c_1">199.1212, 2.101893</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_2">199.1212, 2.101893</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_3">199.1164, 2.103183</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_4">199.1164, 2.103183</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_5">199.1107, 2.104424</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_6">199.1107, 2.104424</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_7">199.1030, 2.105568</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_8">199.0977, 2.023428</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_9">199.0964, 2.029936</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_10">199.0898, 2.062438</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_11">199.0895, 2.063674</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_12">199.0893, 2.064814</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_13">199.0891, 2.065905</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_14">199.0858, 2.082156</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_15">199.0855, 2.083448</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_16">199.0853, 2.084692</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_17">199.0851, 2.085839</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_18">199.0680, 2.170344</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_19">199.0665, 2.177494</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_20">198.8244, 2.120816</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_21">198.8009, 2.128324</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_22">198.7893, 2.121665</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_23">198.6686, 2.179248</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_24">198.6686, 2.179248</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_25">198.6383, 2.178582</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_26">198.6079, 2.177917</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_27">198.5775, 2.177252</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_28">198.5775, 2.177252</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_29">198.5734, 2.175508</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_30">198.5682, 2.173716</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_31">198.5612, 2.171826</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_32">198.5612, 2.171826</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_33">198.5086, 2.172450</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_34">198.3795, 2.166318</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_35">198.2234, 2.229950</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_36">198.0650, 2.191451</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_37">198.0160, 2.183256</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_38">197.9815, 2.182372</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_39">197.9798, 2.190814</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_40">197.9307, 2.347641</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_41">197.7450, 2.284857</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_42">197.6996, 2.251575</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_43">197.6814, 2.256116</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_44">197.6768, 2.279518</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_45">197.6721, 2.302919</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_46">197.5620, 2.373074</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_47">197.5489, 2.379569</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_48">197.5115, 2.373049</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_49">197.5115, 2.373049</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_50">197.4962, 2.378892</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_51">197.4584, 2.380174</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_52">197.4496, 2.374744</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_53">197.4416, 2.378215</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_54">197.4416, 2.378215</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_55">197.3958, 2.490011</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_56">197.2085, 2.419046</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_57">197.1864, 2.406907</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_58">197.1478, 2.406888</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_59">196.9264, 2.457267</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_60">196.8891, 2.457248</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_61">196.8776, 2.465686</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_62">196.8642, 2.474074</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_63">196.6951, 2.581448</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_64">196.6504, 2.583030</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_65">196.6483, 2.593864</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_66">196.6300, 2.577386</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_67">196.3837, 2.507483</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_68">196.3827, 2.512683</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_69">196.3715, 2.519981</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_70">196.2983, 2.573967</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_71">196.2669, 2.559432</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_72">196.2646, 2.572216</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_73">196.2427, 2.568946</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_74">196.2318, 2.559414</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_75">196.2189, 2.565628</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_76">196.1948, 2.559395</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_77">196.1948, 2.559395</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_78">196.1942, 2.562212</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_79">196.1904, 2.555155</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_80">196.1549, 2.550755</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_81">196.0903, 2.550457</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_82">196.0689, 2.550446</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_83">196.0579, 2.542423</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_84">196.0466, 2.550435</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_85">196.0238, 2.543272</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_86">196.0233, 2.545655</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_87">196.0228, 2.548039</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_88">196.0224, 2.550422</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_89">196.0224, 2.550422</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_90">196.0220, 2.552156</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_91">196.0125, 2.551059</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_92">196.0011, 2.549914</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_93">195.9888, 2.548672</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_94">195.9877, 2.553872</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_95">195.9515, 2.564688</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_96">195.9144, 2.575504</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_97">195.8027, 2.584942</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_98">195.7443, 2.582753</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_99">195.6989, 2.579078</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_100">195.6894, 2.578198</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_101">195.6780, 2.577270</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_102">195.6656, 2.576244</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_103">195.6272, 2.578175</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_104">195.6173, 2.579036</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_105">195.6095, 2.582499</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_106">195.6095, 2.582499</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_107">195.6056, 2.579897</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_108">195.5929, 2.580757</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_109">195.5290, 2.593125</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_110">195.4507, 2.595203</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_111">195.4162, 2.596799</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_112">195.3820, 2.594943</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_113">195.3115, 2.594634</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_114">195.2401, 2.594228</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_115">195.2065, 2.594211</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_116">195.1937, 2.595071</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_117">195.1888, 2.598536</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_118">195.1888, 2.598536</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_119">195.1809, 2.595931</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_120">195.1681, 2.596792</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_121">195.1576, 2.607613</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_122">195.1264, 2.616642</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_123">195.0952, 2.625575</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_124">195.0952, 2.625575</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_125">195.0728, 2.626206</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_126">195.0623, 2.621874</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_127">195.0486, 2.626787</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_128">195.0234, 2.627272</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_129">195.0035, 2.621619</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_130">194.9902, 2.625521</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_131">194.9448, 2.621316</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_132">194.9314, 2.625491</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_133">194.8861, 2.620917</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_134">194.8726, 2.625460</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_135">194.8525, 2.620899</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_136">194.8397, 2.622410</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_137">194.8346, 2.627174</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_138">194.8268, 2.623920</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_139">194.8139, 2.625430</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_140">194.8139, 2.625430</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_141">194.7552, 2.648707</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_142">194.7167, 2.657114</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_143">194.6858, 2.659602</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_144">194.6858, 2.659602</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_145">194.5864, 2.651148</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_146">194.5243, 2.646902</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_147">194.4464, 2.643226</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_148">194.4464, 2.643226</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_149">194.4137, 2.639525</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_150">194.4092, 2.640815</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_151">194.4037, 2.642056</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_152">194.3963, 2.643200</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_153">194.3279, 2.660677</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_154">194.2690, 2.681819</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_155">194.2311, 2.699890</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_156">194.2311, 2.699890</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_157">194.1704, 2.712202</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_158">194.1097, 2.724466</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_159">194.0492, 2.736634</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_160">194.0492, 2.736634</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_161">193.9125, 2.725976</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_162">193.7814, 2.711325</coordinate2>
                    <coordinate2 id="furantetrahydro-_uvvis_c_163">193.6788, 2.697651</coordinate2>
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