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Revision as of 16:21, 16 February 2012 editBeetstra (talk | contribs)Edit filter managers, Administrators172,031 edits Saving copy of the {{chembox}} taken from revid 477202237 of page 1,3-Butanediol for the Chem/Drugbox validation project (updated: 'DrugBank', 'ChEMBL', 'ChEBI', 'StdInChI', 'StdInChIKey').← Previous edit Revision as of 16:22, 16 February 2012 edit undoBeetstra (talk | contribs)Edit filter managers, Administrators172,031 edits Saving copy of the {{chembox}} taken from revid 445012274 of page 1,3-Diaminopropane for the Chem/Drugbox validation project (updated: '').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 | Watchedfields = changed
| verifiedrevid = 477185706 | verifiedrevid = 443253818
|ImageFile=1,3-Diaminopropane.svg
| ImageFile2 = 1,3-Butanediol-3D-balls.png
|ImageSize=180px
| ImageFile2_Ref = {{chemboximage|correct|??}}
|IUPACName=Propane-1,3-diamine
| ImageSize2 = 100
|OtherNames=Trimethylenediamine; TMEDA; propandiamine; 1,3-propylenediamine
| ImageFile2_Name = Ball and stick model of 1,3-butanediol (S)
|Section1={{Chembox Identifiers
| ImageFileL1 = 1,3-Butanediol.png
| ImageFileL1_Ref = {{chemboximage|correct|??}}
| ImageFileL1_Name = Skeletal formula of 1,3-butanediol
| ImageFileR1 = 1,3-Butanediol-3D-spacefill.png
| ImageFileR1_Ref = {{chemboximage|correct|??}}
| ImageFileR1_Name = Spacefill model of 1,3-butanediol (S)
| 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>
| Section1 = {{Chembox Identifiers
| CASNo = 107-88-0
| CASNo_Ref = {{cascite|correct|CAS}}
| CASNo1 = 6290-03-5
| CASNo1_Comment = <small>(''R'')</small>
| CASNo2 = 24621-61-2
| CASNo2_Comment = <small>(''S'')</small>
| PubChem = 7896
| PubChem_Ref = {{Pubchemcite|correct|pubchem}}
| PubChem1 = 637497
| PubChem1_Ref = {{Pubchemcite|correct|PubChem}}
| PubChem1_Comment = <small>(''R'')</small>
| PubChem2 = 446973
| PubChem2_Ref = {{Pubchemcite|correct|PubChem}}
| PubChem2_Comment = <small>(''S'')</small>
| ChemSpiderID = 7608
| ChemSpiderID_Ref = {{chemspidercite|correct|chemspider}} | ChemSpiderID_Ref = {{chemspidercite|correct|chemspider}}
| ChEBI_Ref = {{ebicite|correct|EBI}}
| ChemSpiderID1 = 553103
| ChEBI = 15725
| ChemSpiderID1_Ref = {{chemspidercite|correct|chemspider}}
| ChemSpiderID = 415
| ChemSpiderID1_Comment = <small>(''R'')</small>
| KEGG_Ref = {{keggcite|correct|kegg}}
| ChemSpiderID2 = 394191
| KEGG = C00986
| ChemSpiderID2_Ref = {{chemspidercite|correct|chemspider}}
| InChI = 1/C3H10N2/c4-2-1-3-5/h1-5H2
| ChemSpiderID2_Comment = <small>(''S'')</small>
| InChIKey = XFNJVJPLKCPIBV-UHFFFAOYAG
| UNII = 3XUS85K0RA
| UNII_Ref = {{fdacite|correct|FDA}} | ChEMBL_Ref = {{ebicite|correct|EBI}}
| EINECS = 203-529-7 | ChEMBL = 174324
| StdInChI_Ref = {{stdinchicite|correct|chemspider}}
| DrugBank = <!-- blanked - oldvalue: DB02202 -->
| StdInChI = 1S/C3H10N2/c4-2-1-3-5/h1-5H2
| DrugBank_Ref = {{drugbankcite|changed|drugbank}}
| StdInChIKey_Ref = {{stdinchicite|correct|chemspider}}
| MeSHName = 1,3-Butylene+glycol
| StdInChIKey = XFNJVJPLKCPIBV-UHFFFAOYSA-N
| ChEBI = <!-- blanked - oldvalue: 52683 -->
| ChEBI_Ref = {{ebicite|changed|EBI}} | CASNo_Ref = {{cascite|correct|CAS}}
| CASNo=109-76-2
| ChEMBL = <!-- blanked - oldvalue: 1231503 -->
| PubChem=428
| ChEMBL_Ref = {{ebicite|changed|EBI}}
| RTECS = EK0440000 | SMILES = NCCCN
| 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
| C = 4
| H = 10
| O = 2
| ExactMass = 90.068079564 g mol<sup>−1</sup>
| Appearance = Colourless liquid
| Density = 1.0053 g cm<sup>−3</sup>
| MeltingPtCL = −50
| BoilingPtKL = 477
| BoilingPtKH = 483
| Solubility = 1 kg dm<sup>−3</sup>
| LogP = −0.74
| VaporPressure = 8 Pa (at 20 °C)
| RefractIndex = 1.44
}}
| Section3 = {{Chembox Thermochemistry
| DeltaHf = −501 kJ mol<sup>−1</sup>
| DeltaHc = −2.5022 MJ mol<sup>−1</sup>
| Entropy = 227.2 J K<sup>−1</sup> mol<sup>−1</sup>
}}
| Section4 = {{Chembox Hazards
| GHSPictograms = {{GHS exclamation mark}}
| GHSSignalWord = '''WARNING'''
| HPhrases = {{H-phrases|319|413}}
| PPhrases = {{P-phrases|305+351+338}}
| 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
}}
| Section5 = {{Chembox Related
| Function = butanediol
| OtherFunctn = ]<br />
]<br />
]
| OtherCpds = ]
}} }}
|Section2={{Chembox Properties
| C = 3 | H = 10 | N = 2
| Appearance=
| Density=0.880 g/mL
| MeltingPt=
| BoilingPt=
| Solubility=
}}
|Section3={{Chembox Hazards
| ExternalMSDS =
| EUClass = {{Hazchem T}} {{Hazchem C}}
| FlashPt=
| Autoignition=
}}
}} }}

Revision as of 16:22, 16 February 2012

This page contains a copy of the infobox ({{chembox}}) taken from revid 445012274 of page 1,3-Diaminopropane with values updated to verified values.
WikiProject Chemicals/Chembox validation/VerifiedDataSandbox
Names
IUPAC name Propane-1,3-diamine
Other names Trimethylenediamine; TMEDA; propandiamine; 1,3-propylenediamine
Identifiers
CAS Number
3D model (JSmol)
ChEBI
ChEMBL
ChemSpider
KEGG
PubChem CID
InChI
  • InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2Key: XFNJVJPLKCPIBV-UHFFFAOYSA-N
  • InChI=1/C3H10N2/c4-2-1-3-5/h1-5H2Key: XFNJVJPLKCPIBV-UHFFFAOYAG
SMILES
  • NCCCN
Properties
Chemical formula C3H10N2
Molar mass 74.127 g·mol
Density 0.880 g/mL
Except where otherwise noted, data are given for materials in their standard state (at 25 °C , 100 kPa). checkY verify (what is  ?) Infobox references
Tracking categories (test):
Chemical compound