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Revision as of 05:31, 17 February 2012 editBeetstra (talk | contribs)Edit filter managers, Administrators172,141 edits Saving copy of the {{chembox}} taken from revid 471060605 of page Alpha-Ketoglutaric_acid for the Chem/Drugbox validation project (updated: '').← Previous edit Revision as of 05:31, 17 February 2012 edit undoBeetstra (talk | contribs)Edit filter managers, Administrators172,141 edits Saving copy of the {{chembox}} taken from revid 437766225 of page Alpha-Ketoisocaproic_acid 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
⚫ | verifiedrevid = 411952246
| Watchedfields = changed
| Name = &alpha;-Ketoisocaproic acid
⚫ | verifiedrevid = 443659412
| Name = α-Ketoglutaric acid | ImageFile = Alpha-ketoisocaproic acid.png
| ImageFile_Ref = {{chemboximage|correct|??}}
| Reference = <ref>''Merck Index'', 13th Edition, '''5320'''.</ref>
⚫ | ImageSize = 244
| ImageFile = Alpha-ketoglutaric_acid.png
| ImageName = Skeletal formula of ''alpha''-ketoisocaproic acid
⚫ | ImageSize = 150px
| IUPACName = 2-Oxopentanedioic acid | IUPACName = 4-Methyl-2-oxopentanoic acid
| SystematicName = 4-Methyl-2-oxopentanoic acid<ref>http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?cid=70</ref>
| OtherNames = 2-Ketoglutaric acid<br>alpha-Ketoglutaric acid<br>2-Oxoglutaric acid<br>Oxoglutaric acid
| OtherNames = 4-Methyl-2-oxovaleric acid
| Section1 = {{Chembox Identifiers | Section1 = {{Chembox Identifiers
⚫ | CASNo = 816-66-0
⚫ | CASNo_Ref = {{cascite|correct|CAS}}
⚫ | PubChem = 70
| PubChem_Ref = {{Pubchemcite|correct|PubChem}}
⚫ | ChemSpiderID = 69
| ChemSpiderID_Ref = {{chemspidercite|correct|chemspider}} | ChemSpiderID_Ref = {{chemspidercite|correct|chemspider}}
| EINECS = 212-435-5
⚫ | ChemSpiderID = 50
| UNNumber = 3265
⚫ | UNII_Ref = {{fdacite|correct|FDA}}
| UNII = 8ID597Z82X | DrugBank = DB03229
| KEGG_Ref = {{keggcite|correct|kegg}} | KEGG = C00233
| KEGG_Ref = {{keggcite|correct|kegg}}
⚫ | MeSHName = Alpha-ketoisocaproic+acid
| KEGG = C00026
⚫ | ChEBI = 48430
⚫ | InChI = 1/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)
| ChEMBL = 445647
| InChIKey = KPGXRSRHYNQIFN-UHFFFAOYAN
| ChEMBL_Ref = {{ebicite|correct|EBI}} | ChEMBL_Ref = {{ebicite|correct|EBI}}
| ChEMBL = 1686 | Beilstein = 1701823
| 3DMet = B00066
| StdInChI_Ref = {{stdinchicite|correct|chemspider}}
⚫ | SMILES = CC(C)CC(=O)C(O)=O
⚫ | StdInChI = 1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)
| SMILES1 = O=C(C(=O)O)CC(C)C
| StdInChIKey_Ref = {{stdinchicite|correct|chemspider}}
⚫ | StdInChI = 1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)
⚫ | StdInChIKey = KPGXRSRHYNQIFN-UHFFFAOYSA-N
| CASNo_Ref = {{cascite|correct|CAS}} | StdInChI_Ref = {{stdinchicite|correct|chemspider}}
⚫ | InChI = 1/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)
⚫ | CASNo = 328-50-7
⚫ | StdInChIKey = BKAJNAXTPSGJCU-UHFFFAOYSA-N
⚫ | PubChem = 51
| ChEBI_Ref = {{ebicite|correct|EBI}} | StdInChIKey_Ref = {{stdinchicite|correct|chemspider}}
| InChIKey = BKAJNAXTPSGJCU-UHFFFAOYAG
⚫ | ChEBI = 30915
⚫ }}
| DrugBank_Ref = {{drugbankcite|correct|drugbank}}
| DrugBank = DB03806
⚫ | SMILES = O=C(O)C(=O)CCC(=O)O
⚫ | MeSHName = alpha-ketoglutaric+acid
⚫ }}
| Section2 = {{Chembox Properties | Section2 = {{Chembox Properties
| C = 6
| Formula = C<sub>5</sub>H<sub>6</sub>O<sub>5</sub>
| MolarMass = 146.11 g/mol | H = 10
| Appearance = | O = 3
| ExactMass = 130.062994186 g mol<sup>-1</sup>
| Density =
| Density = 1.055 g cm<sup>-3</sup> (at 20 °C)
| MeltingPt = 113.5
| BoilingPt = | MeltingPtCL = 8
| MeltingPtCH = 10
⚫ }}
| BoilingPtC = 85
| Boiling_notes = at 13 mmHg
| LogP = 0.133
| pKa = 2.651
| pKb = 11.346
⚫ }}
| Section3 = {{Chembox Hazards | Section3 = {{Chembox Hazards
| EUClass = {{Hazchem C}}
| Solubility =
| MainHazards = | RPhrases = {{R34}}
| SPhrases = {{S26}}, {{S36/37/39}}, {{S45}}
| FlashPt =
⚫ }}
| Autoignition =
⚫ }}
}} }}

Revision as of 05:31, 17 February 2012

This page contains a copy of the infobox ({{chembox}}) taken from revid 437766225 of page Alpha-Ketoisocaproic_acid with values updated to verified values.
α-Ketoisocaproic acid
Skeletal formula of alpha-ketoisocaproic acid
Skeletal formula of alpha-ketoisocaproic acid
Names
IUPAC name 4-Methyl-2-oxopentanoic acid
Systematic IUPAC name 4-Methyl-2-oxopentanoic acid
Other names 4-Methyl-2-oxovaleric acid
Identifiers
CAS Number
3D model (JSmol)
Beilstein Reference 1701823
ChEBI
ChEMBL
ChemSpider
DrugBank
EC Number
  • 212-435-5
KEGG
MeSH Alpha-ketoisocaproic+acid
PubChem CID
UN number 3265
InChI
  • InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)Key: BKAJNAXTPSGJCU-UHFFFAOYSA-N
  • InChI=1/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)Key: BKAJNAXTPSGJCU-UHFFFAOYAG
SMILES
  • CC(C)CC(=O)C(O)=O
  • O=C(C(=O)O)CC(C)C
Properties
Chemical formula C6H10O3
Molar mass 130.143 g·mol
Density 1.055 g cm (at 20 °C)
Boiling point 85 °C (185 °F; 358 K)
log P 0.133
Acidity (pKa) 2.651
Basicity (pKb) 11.346
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
  1. http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?cid=70
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