Basic information
- CAS
7779-72-8- Standard SMILES
CC(=O)C(=O)OCCC(C)C- InChIKey
LBKWGGFVEDOVEP-UHFFFAOYSA-N- Molecular formula
- C8H14O3
- Average molar mass
- 158.19 g/mol
- Monoisotopic mass
- 158.0942943
Overview
3-Methylbutyl 2-oxopropanoate is an oxo carboxylic acid.
Names & identifiers
- Preferred name
- Isoamyl pyruvate
- IUPAC
- 3-methylbutyl 2-oxopropanoate
- English name
- ISOAMYL PYRUVATE
- Molecular formula
- C8H14O3
- Molecular weight
- 158.2
Names & synonyms
Isoamyl pyruvate3-Methylbutyl 2-oxopropanoate7779-72-8Isopentyl pyruvatePyruvic acid, isopentyl esterFEMA No. 2083Propanoic acid, 2-oxo-, 3-methylbutyl esterFZ347HUW87EINECS 231-934-9ISOAMYL PYRUVATE [FHFI]DTXSID80228407ISOPENTYL ALCOHOL, PYRUVATE
Show more names
ISOAMYL PYRUVATE 97+%Pyruvic acid 3-methylbutyl ester2-Oxopropanoic acid 3-methylbutyl ester
RefChem:791559DTXCID60150898231-934-9Isopentyl 2-oxopropanoateUNII-FZ347HUW87FEMA 2083iso-Amyl pyruvateBrenztraubensaureisoamylester
Database identifiers
- CAS
7779-72-8- PubChem CID
- 537682
- DTXSID
DTXSID80228407- ChEBI
CHEBI:173675- UNII
- FZ347HUW87
- EC Number
- 231-934-9
- Nikkaji
- J326.565J
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 149
Experimental & physicochemical properties
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.972-0.980
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water; soluble in organic solvents, oils
miscible at room temperature (in ethanol)
Boiling Point
185.00 °C. @ 760.00 mm Hg
185 °C
Refractive Index1.417-1.424
Physical Descriptioncolourless liquid with a fresh, caramel-rum odour with fruity-floral undertone
Physicochemical properties
- Boiling point
- 185 °C · 185 °C(lit.)
- Density
- 0.978 g/mL · 0.978 g/mL at 25 °C(lit.)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory Information
Chemical: Propanoic acid, 2-oxo-, 3-methylbutyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Propanoic acid, 2-oxo-, 3-methylbutyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Chemicals with limited data availability that are used in fragrances: Human health tier II assessment
Safety data
- wgk
- 3
- Storage Class
- 10 - Combustible liquids
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
Use Classification
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Applications
DescriptionMay be synthesized by air oxidation of boiling isoamyl lactate; also by reacting methyl magnesium iodide over isoamyl α-hydroxy isobutyrate.
Preparation methods
PreparationBy air oxidation of boiling isoamyl lactate; also by reacting methyl magnesium iodide over isoamyl α-hydroxy isobutyrate
Suppliers9 total
Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]
普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
sgtlifesciences pvt ltd+91-8790379245 · [email protected]
BOC Sciences[email protected]
上海问彩新材料科技有限公司
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…