Methyl 2-oxo-3-methylpentanoate
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Basic information
- CAS
3682-42-6- Standard SMILES
CCC(C)C(=O)C(=O)OC- InChIKey
ZPSBJVARKCHQDF-UHFFFAOYSA-N- Molecular formula
- C7H12O3
- Average molar mass
- 144.17 g/mol
- Monoisotopic mass
- 144.07864424
Overview
Methyl (R)-3-methyl-2-oxopentanoate is a fatty acid ester.
Names & identifiers
- Preferred name
- Methyl 2-oxo-3-methylpentanoate
- IUPAC
- methyl 3-methyl-2-oxopentanoate
- English name
- Pentanoic acid, 3-methyl-2-oxo-, methyl ester
- Molecular formula
- C7H12O3
- Molecular weight
- 144.17
Names & synonyms
Methyl 3-methyl-2-oxopentanoate3682-42-6Pentanoic acid, 3-methyl-2-oxo-, methyl esterMethyl 3-methyl-2-oxovalerateMethyl 2-oxo-3-methylpentanoateMethyl 2-keto-3-methylvalerateFEMA No. 3713Valeric acid, 3-methyl-2-oxo-, methyl ester9909D8DVH1DTXSID10863244METHYL 2-OXO-3-METHYLPENTANOATE [FHFI]RefChem:814585
Show more names
METHYL2-OXO-3-METHYLPENTANOATE
Methyl 2oxo3methylvalerateMethyl 3methyl2oxovalerateMethyl 2keto3methylvalerateMethyl 3methyl2oxopentanoateDTXCID60811896Valeric acid, 3methyl2oxo, methyl esterPentanoic acid, 3methyl2oxo, methyl ester609-297-7
Database identifiers
- CAS
3682-42-6- PubChem CID
- 545106
- DTXSID
DTXSID10863244- ChEBI
CHEBI:168918- UNII
- 9909D8DVH1
- EC Number
- 609-297-7
- Nikkaji
- J109.245F
Properties
Computed structural propertiesFilling in
- XLogP
- 1.4
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 140
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Esters, Other
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.988-0.995
Flavoring AgentsEU Flavoring substances
Solubility
slightly
slightly soluble in water; soluble in fat
(in ethanol)
Boiling Point
197.00 °C. @ 760.00 mm Hg
197 °C
Refractive Index1.416-1.426
Physical Descriptionliquid
Physicochemical properties
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
This chemical does not meet GHS hazard criteria for 98.9% (89 of 90) of all reports.
Not Classified
Aggregated GHS information provided per 90 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Pentanoic acid, 3-methyl-2-oxo-, methyl ester
Pentanoic acid, 3-methyl-2-oxo-, methyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Pentanoic acid, 3-methyl-2-oxo-, methyl ester: Environment tier I assessment
Hazards SummarySafe when used as a flavoring agent in food; [JECFA]
Hazard Classes and CategoriesNot Classified
Safety data
- tsca
- TSCA listed
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
UsesUsed as a flavoring agent; [FDA]
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationPentanoic acid, 3-methyl-2-oxo-, methyl ester: ACTIVE
Additional notes
DefinitionChEBI: Methyl (R)-3-methyl-2-oxopentanoate is a fatty acid ester.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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