Basic information
- CAS
35234-22-1- Standard SMILES
COC(=O)CCCC(C)OC(C)=O- InChIKey
XZGQJRXRXRYNRI-UHFFFAOYSA-N- Molecular formula
- C9H16O4
- Average molar mass
- 188.22 g/mol
- Monoisotopic mass
- 188.10485899
Overview
Methyl 5-acetoxyhexanoate is a fatty acid methyl ester.
Names & identifiers
- Preferred name
- Methyl 5-acetoxyhexanoate
- IUPAC
- methyl 5-acetyloxyhexanoate
- English name
- Methyl5-acetoxyhexanoate
- Molecular formula
- C9H16O4
- Molecular weight
- 188.22
Names & synonyms
Methyl 5-acetoxyhexanoate35234-22-1FEMA no. 40559EO0I65AAOHexanoic acid, 5-(acetyloxy)-, methyl esterdelta-Acetoxycaproic acid methyl ester.DELTA.-ACETOXYCAPROIC ACID METHYL ESTERRefChem:816796(+-)-METHYL 5-ACETOXYHEXANOATE(+-)-METHYL 5-ACETOXYHEXANOATE [FHFI]methyl 5-acetyloxyhexanoate(+/-)-Methyl 5-acetoxyhexanoate
Show more names
5-(Acetyloxy)hexanoic acid methyl ester
Methyl hexanoate, 5-acetoxyUNII-9EO0I65AAOmethyl 5-(acetyloxy)hexanoateMETHYL5-ACETOXYHEXANOATE(+/-)-Methyl 5-acetoxyhexanoate [FHFI]methyl-5-acetoxyhexanoateSCHEMBL18339136DTXSID00956674
Database identifiers
- CAS
35234-22-1- PubChem CID
- 526152
- DTXSID
DTXSID00956674- ChEBI
CHEBI:165636- UNII
- 9EO0I65AAO
- Nikkaji
- J146.076E
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 176
Experimental & physicochemical properties
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.017-1.027
Flavoring AgentsEU Flavoring substances
Solubility
Soluble in non-polar solvents; insoluble in water
Soluble (in ethanol)
Boiling Point194-196 °C
Refractive Index1.519-1.529
Physical DescriptionClear, colourless liquid; Fruity aroma
Physicochemical properties
- FEMA
- 4055 · 4055 | METHYL 5-ACETOXYHEXANOATE
- FLAVIS Number
- 9.632 · 09.632 | Methyl 5-acetoxyhexanoate
- Odor
- fruity
- JECFA Number
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Regulatory InformationCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
Use Classification
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Applications
OccurrenceReportedly present in pineapple.
Suppliers1 total
上海问彩新材料科技有限公司15721586846 · [email protected]
Additional notes
DefinitionChEBI: Methyl 5-acetoxyhexanoate is a fatty acid methyl ester.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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