| Identification | More | [Name]
3-METHYL-2-OXOVALERIC ACID | [CAS]
1460-34-0 | [Synonyms]
2-KETO-3-METHYL-N-PENTANOIC ACID
2-KETO-3-METHYLVALERIC ACID
3-METHYL-2-OXO-N-PENTANOIC ACID
3-METHYL-2-OXOPENTANOIC ACID
3-METHYL-2-OXOVALERIC ACID
DL-3-METHYL-2-OXOVALERIC ACID
METHYLETHYLPYRUVIC ACID
alpha-keto-beta-methylvalericacid
Pentanoic acid, 3-methyl-2-oxo-
(3S)-3-methyl-2-oxo-pentanoic acid
alpha-keto-beta-methyl-valerate
2-Oxo-3-methylvaleric acid
α-Keto-3-methylvaleric acid
α-Keto-β-methyl-n-valeric acid
α-Keto-β-methylvaleric acid | [EINECS(EC#)]
215-955-0 | [Molecular Formula]
C6H10O3 | [MDL Number]
MFCD00002582 | [Molecular Weight]
130.14 | [MOL File]
1460-34-0.mol |
| Chemical Properties | Back Directory | [Melting point ]
42°C | [Boiling point ]
84 °C / 18mmHg | [density ]
1.087±0.06 g/cm3(Predicted) | [FEMA ]
3870 | 3-METHYL-2-OXOPENTANOIC ACID | [storage temp. ]
Refrigerator | [solubility ]
DMSO : 130 mg/mL (998.92 mM) | [form ]
powder to crystal | [pka]
2.65±0.54(Predicted) | [color ]
White to Light yellow | [JECFA Number]
632 | [InChI]
1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9) | [InChIKey]
JVQYSWDUAOAHFM-UHFFFAOYSA-N | [SMILES]
CC(C(C(O)=O)=O)CC | [LogP]
0.17 | [CAS DataBase Reference]
1460-34-0(CAS DataBase Reference) |
| Safety Data | Back Directory | [Hazard Codes ]
Xi | [Risk Statements ]
R36/37/38:Irritating to eyes, respiratory system and skin . | [Safety Statements ]
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection .
S36:Wear suitable protective clothing . | [WGK Germany ]
WGK 3 | [HS Code ]
2918300090 | [Storage Class]
11 - Combustible Solids | [Hazard Classifications]
Eye Irrit. 2 |
| Hazard Information | Back Directory | [Uses]
3-Methyl-2-oxovaleric acid is a degradation product from Isoleucine. 3-Methyl-2-oxovaleric acid is a biomarker of mustard airway diseases (MADs) and uric acid stone[1][2]. | [Definition]
ChEBI: A 2-oxo monocarboxylic acid that is valeric acid carrying oxo- and methyl substituents at C-2 and C-3, respectively. An alpha-keto acid analogue and metabolite of isoleucine in man, animals and bacteria. Used as a clinical marker for maple
syrup urine disease (MSUD). | [Synthesis Reference(s)]
The Journal of Organic Chemistry, 39, p. 600, 1974 DOI: 10.1021/jo00919a004 | [in vivo]
In uric acid stone urinary environment, the levels of 3-Methyl-2-oxovaleric acid is elevated [2]. | [IC 50]
Human Endogenous Metabolite | [storage]
Store at -20°C | [References]
[1] Ghoochani BFNM, et, al. Metabolomics diagnostic approach to mustard airway diseases: a preliminary study. Iran J Basic Med Sci. 2018 Jan;21(1):59-69. DOI:10.22038/IJBMS.2017.23792.5982
[2] Xu S, et al. Self-control study of multi-omics in identification of microenvironment characteristics in urine of uric acid stone. Sci Rep. 2024 Oct 24;14(1):25165. DOI:10.1038/s41598-024-76054-0 |
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