Basic information
- CAS
14925-93-0- Standard SMILES
CCC(=O)C(C)C(=O)O- InChIKey
QTLYPQZWYOHATR-UHFFFAOYSA-N- Molecular formula
- C6H10O3
- Average molar mass
- 130.14 g/mol
- Monoisotopic mass
- 130.06299418
Overview
2-methyl-3-ketovaleric acid is a 3-oxo monocarboxylic acid that is valeric acid substituted by a methyl group at position 2 and a keto group at position 3. It has a role as a human metabolite. It is functionally related to a valeric acid.
Names & identifiers
- Preferred name
- 2-Methyl-3-oxopentanoic acid
- IUPAC
- 2-methyl-3-oxopentanoic acid
- English name
- 2-methyl-3-oxo-pentanoic acid
- Molecular formula
- C6H10O3
- Molecular weight
- 130.14
Names & synonyms
2-methyl-3-oxopentanoic acid14925-93-02-Methyl-3-ketovaleric acid2-Methyl-3-oxovaleric acid2-METHYL-3-OXO-PENTANOIC ACIDPentanoic acid, 2-methyl-3-oxo-CHEBI:86365DTXSID00864548RefChem:88086DTXCID008130512-Methyl-3-oxovalerate2-Methyl-3-ketovalerate
Show more names
2-Methyl-3-oxo-pentanoate2-methyl-3-oxopentanoicacidSCHEMBL166454AKOS005216023AKOS022633359NS00124809Q27159105
Database identifiers
- CAS
14925-93-0- PubChem CID
- 189028
- DTXSID
DTXSID00864548- ChEBI
CHEBI:86365- EC Number
- 808-598-2
- Nikkaji
- J2.419.216D
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 128
Experimental & physicochemical properties
Solubility30 mg/mL
Physical DescriptionSolid
Physicochemical properties
- Boiling point
- 236.3 · 236.3±23.0 °C(Predicted)
- Density
- 1.087 · 1.087±0.06 g/cm3(Predicted)
- pka
- 3.56 · 3.56±0.34(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesEye Irrit. 2 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H319
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Upstream & downstream products
Upstream raw materials
Suppliers1 total
上海相辉医药科技有限公司13761987713; 13761987713 · [email protected]
Additional notes
DefinitionChEBI: A 3-oxo monocarboxylic acid that is valeric acid substituted by a methyl group at position 2 and a keto group at position 3.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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