4-methyl-2-oxopentanoic acid

• ChemBase ID: 2926
• Molecular Formular: C6H10O3
• Molecular Mass: 130.1418
• Monoisotopic Mass: 130.06299418
• SMILES: CC(C)CC(=O)C(=O)O
• Canonical SMILES: CC(CC(=O)C(=O)O)C
• InChI: InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)
• InChIKey: BKAJNAXTPSGJCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-oxopentanoic acid
• IUPAC Systematic name: 4-Methyl-2-oxopentanoic acid
• IUPAC Traditional name: 2-oxo-4-methylpentanoic acid; ketoisocaproate
• Synonyms: 2-Oxo-4-Methylpentanoic Acid; 2-Oxoisocaproic acid; 4-Methyl-2-oxopentanoic acid; Ketoleucine; 4-Methyl-2-oxovaleric acid; 4-Methyl-2-oxovaleric acid; Alpha-Ketoisocaproic acid; 2-羰基异己酸; 4-甲基-2-氧基戊酸; 酮亮氨酸; 4-甲基-2-氧代戊酸

Database IDs

• CAS Number: 816-66-0
• EC Number: 212-435-5
• MDL Number: MFCD00066204
• Beilstein Number: 1701823
• PubChem SID: 160966373; 24885723; 46506016
• PubChem CID: 70
• CHEBI ID: 48430
• CHEMBL: 445647
• Chemspider ID: 69
• DrugBank ID: DB03229
• KEGG ID: C00233
• MeSH Name: Alpha-ketoisocaproic+acid
• Wikipedia Title: Alpha-Ketoisocaproic_acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5280511
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4667107
• LogD (pH = 7.4): -1.8688251
• Log P: 1.4979975
• Molar Refractivity: 31.7662 cm^3
• Polarizability: 12.438887 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.82
• LOG S: -1.28
• Solubility (Water): 6.76e+00 g/l

PROPERTIES

Physical Property

• Melting Point: 8 - 10°C; 8-10 °C
• Boiling Point: 82-83 °C/11 mmHg(lit.); 85°C (at 13 mmHg)
• Density: 1.055 g cm^-3 (at 20 °C); 1.055 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.431
• Partition Coefficient: 0.133
• pKa: 2.651
• pKb: 11.346

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34; R34
• Safety Statements: 26-36/37/39-45; S26, S36/37/39, S45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (T)
• Linear Formula: (CH3)2CHCH2COCOOH

DETAILS

DrugBank - DB03229

Drug information: experimental

Sigma Aldrich - 68255

Packaging
1, 5 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 68255.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.