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Revision as of 14:10, 16 February 2012 editBeetstra (talk | contribs)Edit filter managers, Administrators172,031 edits Saving copy of the {{chembox}} taken from revid 474812773 of page 1,3-Butadiene for the Chem/Drugbox validation project (updated: '').← Previous edit Revision as of 14:11, 16 February 2012 edit undoBeetstra (talk | contribs)Edit filter managers, Administrators172,031 edits Saving copy of the {{chembox}} taken from revid 471110495 of page 1,3-Butanediol for the Chem/Drugbox validation project (updated: 'DrugBank', 'ChEMBL', 'ChEBI', 'StdInChI', 'StdInChIKey').Next edit →
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{{ambox | text = This page contains a copy of the infobox ({{tl|chembox}}) taken from revid of page ] with values updated to verified values.}} {{ambox | text = This page contains a copy of the infobox ({{tl|chembox}}) taken from revid of page ] with values updated to verified values.}}
{{chembox {{Chembox
| Verifiedfields = changed | Verifiedfields = changed
| Watchedfields = changed | Watchedfields = changed
| verifiedrevid = 456363375 | verifiedrevid = 387274995
| Name = 1,3-Butadiene | ImageFile2 = 1,3-Butanediol-3D-balls.png
| ImageFile2_Ref = {{chemboximage|correct|??}}
| ImageFileL1 = Butadiène.PNG
| ImageSizeL1 = 120px | ImageSize2 = 100
| ImageFile2_Name = Ball and stick model of 1,3-butanediol (S)
| ImageNameL1 = 1,3-Butadiene
| ImageFileR1 = Butadiene-skeletal.png | ImageFileL1 = 1,3-Butanediol.png
| ImageFileL1_Ref = {{chemboximage|correct|??}}
| ImageSizeR1 = 120px
| ImageFileL1_Name = Skeletal formula of 1,3-butanediol
| ImageNameR1 = 1,3-Butadiene
| ImageFile2 = 1,3-Butadiene-3d.png | ImageFileR1 = 1,3-Butanediol-3D-spacefill.png
| ImageFileR1_Ref = {{chemboximage|correct|??}}
| ImageSize2 = 150px
| ImageFileR1_Name = Spacefill model of 1,3-butanediol (S)
| IUPACName = Buta-1,3-diene
| IUPACName = Butane-1,3-diol<ref>{{Cite web|title = 1,3-butylene glycol - Compound Summary|url = http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?cid=7896|work = PubChem Compound|publisher = National Center for Biotechnology Information|accessdate = 7 October 2011|location = USA|date = 26 March 2005|at = Identification and Related Records}}</ref>
| OtherNames = Biethylene<br />Erythrene<br />Divinyl<br />Vinylethylene
| Section1 = {{Chembox Identifiers | Section1 = {{Chembox Identifiers
| CASNo = 107-88-0
| UNII_Ref = {{fdacite|correct|FDA}}
| CASNo_Ref = {{cascite|changed|??}}
| UNII = JSD5FGP5VD
| SMILES = C=CC=C | CASNo1 = 6290-03-5
| CASNo1_Comment = <small>(''R'')</small>
| ChemSpiderID_Ref = {{chemspidercite|correct|chemspider}}
| CASNo2 = 24621-61-2
| ChEBI_Ref = {{ebicite|correct|EBI}}
| CASNo2_Comment = <small>(''S'')</small>
| ChEBI = 39478
| ChemSpiderID = 7557 | PubChem = 7896
| KEGG_Ref = {{keggcite|correct|kegg}} | PubChem_Ref = {{Pubchemcite|correct|pubchem}}
| KEGG = C16450 | PubChem1 = 637497
| PubChem1_Ref = {{Pubchemcite|correct|PubChem}}
| InChI = 1/C4H6/c1-3-4-2/h3-4H,1-2H2
| PubChem1_Comment = <small>(''R'')</small>
| InChIKey = KAKZBPTYRLMSJV-UHFFFAOYAZ
| PubChem2 = 446973
| ChEMBL_Ref = {{ebicite|changed|EBI}}
| PubChem2_Ref = {{Pubchemcite|correct|PubChem}}
| ChEMBL = 537970
| PubChem2_Comment = <small>(''S'')</small>
| StdInChI_Ref = {{stdinchicite|correct|chemspider}}
| ChemSpiderID = 7608
| StdInChI = 1S/C4H6/c1-3-4-2/h3-4H,1-2H2
| StdInChIKey_Ref = {{stdinchicite|correct|chemspider}} | ChemSpiderID_Ref = {{chemspidercite|correct|chemspider}}
| ChemSpiderID1 = 553103
| StdInChIKey = KAKZBPTYRLMSJV-UHFFFAOYSA-N
| CASNo_Ref = {{cascite|correct|CAS}} | ChemSpiderID1_Ref = {{chemspidercite|correct|chemspider}}
| ChemSpiderID1_Comment = <small>(''R'')</small>
| CASNo = 106-99-0
| ChemSpiderID2 = 394191
| UNNumber = ]
| ChemSpiderID2_Ref = {{chemspidercite|correct|chemspider}}
| RTECS = EI9275000
| ChemSpiderID2_Comment = <small>(''S'')</small>
| PubChem = 7845
| UNII = 3XUS85K0RA
| UNII_Ref = {{fdacite|correct|FDA}}
| EINECS = 203-529-7
| DrugBank = <!-- blanked - oldvalue: DB02202 -->
| DrugBank_Ref = {{drugbankcite|changed|drugbank}}
| MeSHName = 1,3-Butylene+glycol
| ChEBI = <!-- blanked - oldvalue: 52683 -->
| ChEBI_Ref = {{ebicite|changed|EBI}}
| ChEMBL = <!-- blanked - oldvalue: 1231503 -->
| ChEMBL_Ref = {{ebicite|changed|EBI}}
| RTECS = EK0440000
| Beilstein = 1731276<br />
1718944 <small>(''R'')</small><br />
1718943 <small>(''S'')</small>
| Gmelin = 2409<br />
2493173 <small>(''R'')</small><br />
1994384 <small>(''S'')</small>
| SMILES = CC(O)CCO
| StdInChI = <!-- blanked - oldvalue: 1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3 -->
| StdInChI_Ref = {{stdinchicite|changed|chemspider}}
| StdInChIKey = <!-- blanked - oldvalue: PUPZLCDOIYMWBV-UHFFFAOYSA-N -->
| StdInChIKey_Ref = {{stdinchicite|changed|chemspider}}
}} }}
| Section2 = {{Chembox Properties | Section2 = {{Chembox Properties
| C = 4
| Formula = C<sub>4</sub>H<sub>6</sub>
| MolarMass = 54.0916 | H = 10
| O = 2
| Appearance = Colourless gas<br /> or refrigerated liquid
| Density = 0.64 g/cm<sup>3</sup> at -6 °C, liquid | ExactMass = 90.068079564 g mol<sup>−1</sup>
| Appearance = Colourless liquid
| Solubility = 735 ppm
| Density = 1.0053 g cm<sup>−3</sup>
| MeltingPt = -108.9 °C, 164.3 K, -164.0 °F
| BoilingPtC = -4.4 | MeltingPtCL = −50
| BoilingPtKL = 477
| Viscosity = 0.25 c] at 0 °C
| BoilingPtKH = 483
| Solubility = 1 kg dm<sup>−3</sup>
| LogP = −0.74
| VaporPressure = 8 Pa (at 20 °C)
| RefractIndex = 1.44
}} }}
| Section3 = {{Chembox Structure | Section3 = {{Chembox Thermochemistry
| DeltaHf = −501 kJ mol<sup>−1</sup>
| Dipole =
| DeltaHc = −2.5022 MJ mol<sup>−1</sup>
| Entropy = 227.2 J K<sup>−1</sup> mol<sup>−1</sup>
}} }}
| Section7 = {{Chembox Hazards | Section4 = {{Chembox Hazards
| GHSPictograms = {{GHS exclamation mark}}
| ExternalMSDS =
| GHSSignalWord = '''WARNING'''
| MainHazards = Flammable, irritative, ]
| HPhrases = {{H-phrases|319|413}}
| FlashPt = -85 °C
| RPhrases = {{R45}} {{R46}} {{R12}} | PPhrases = {{P-phrases|305+351+338}}
| SPhrases = {{S45}} {{S53}} | EUClass = {{Hazchem Xi}}
| RPhrases = {{R36/37/38}}
| SPhrases = {{S26}}, {{S36}}
| NFPA-H = 1
| NFPA-F = 1
| NFPA-R = 0
| FlashPt = 108 °C
| Autoignition = 394 °C
}} }}
| Section8 = {{Chembox Related | Section5 = {{Chembox Related
| Function = ]<br /> and ] | Function = butanediol
| OtherFunctn = ]<br />] | OtherFunctn = ]<br />
]<br />
| OtherCpds = ]
]
| OtherCpds = ]
}} }}
}} }}

Revision as of 14:11, 16 February 2012

This page contains a copy of the infobox ({{chembox}}) taken from revid 471110495 of page 1,3-Butanediol with values updated to verified values.
WikiProject Chemicals/Chembox validation/VerifiedDataSandbox
Names
IUPAC name Butane-1,3-diol
Identifiers
CAS Number
3D model (JSmol)
Beilstein Reference 1731276

1718944 (R)
1718943 (S)

ChemSpider
EC Number
  • 203-529-7
Gmelin Reference 2409

2493173 (R)
1994384 (S)

MeSH 1,3-Butylene+glycol
PubChem CID
RTECS number
  • EK0440000
UNII
SMILES
  • CC(O)CCO
Properties
Chemical formula C4H10O2
Molar mass 90.122 g·mol
Appearance Colourless liquid
Density 1.0053 g cm
Solubility in water 1 kg dm
log P −0.74
Vapor pressure 8 Pa (at 20 °C)
Refractive index (nD) 1.44
Thermochemistry
Std molar
entropy (S298) 		227.2 J K mol
Std enthalpy of
formation (ΔfH298) 		−501 kJ mol
Std enthalpy of
combustion (ΔcH298) 		−2.5022 MJ mol
Hazards
GHS labelling:
Pictograms GHS07: Exclamation mark
Signal word Warning
Hazard statements H319, H413
Precautionary statements P305+P351+P338
NFPA 704 (fire diamond)
NFPA 704 four-colored diamondHealth 1: Exposure would cause irritation but only minor residual injury. E.g. turpentineFlammability 1: Must be pre-heated before ignition can occur. Flash point over 93 °C (200 °F). E.g. canola oilInstability 0: Normally stable, even under fire exposure conditions, and is not reactive with water. E.g. liquid nitrogenSpecial hazards (white): no code
1 1 0
Flash point 108 °C
Related compounds
Except where otherwise noted, data are given for materials in their standard state (at 25 °C , 100 kPa). ☒N verify (what is  ?) Infobox references
Tracking categories (test):
Chemical compound
  1. "1,3-butylene glycol - Compound Summary". PubChem Compound. USA: National Center for Biotechnology Information. 26 March 2005. Identification and Related Records. Retrieved 7 October 2011.