Basic information
- CAS
21188-60-3- Standard SMILES
CCCC(CC(=O)OC)OC(C)=O- InChIKey
ODICPWSNEYHYSJ-UHFFFAOYSA-N- Molecular formula
- C9H16O4
- Average molar mass
- 188.22 g/mol
- Monoisotopic mass
- 188.10485899
Names & identifiers
- Preferred name
- Methyl 3-acetoxyhexanoate
- IUPAC
- methyl 3-acetyloxyhexanoate
- English name
- methyl 3-acetoxyhexanoate
- Molecular formula
- C9H16O4
- Molecular weight
- 188.22
Names & synonyms
Methyl 3-acetoxyhexanoate21188-60-3HT9X9TG6PTHexanoic acid, 3-(acetyloxy)-, methyl esterDTXSID80868423Hexanoic acid, 3-hydroxy-, methyl ester, acetateEINECS 244-262-6RefChem:815088DTXCID70816534244-262-6methyl 3-acetyloxyhexanoate3-ACETOXYHEXANOIC ACID METHYL ESTER
Show more names
3-(Acetyloxy)hexanoic acid methyl ester1-hexadecyl-2-methylpyridin-1-ium,bromide
METHYL 3-(ACETYLOXY)HEXANOATEUNII-HT9X9TG6PTMethyl hexanoate, 3-acetoxySCHEMBL15945451ODICPWSNEYHYSJ-UHFFFAOYSA-NS00050532InChI=1/C9H16O4/c1-4-5-8(13-7(2)10)6-9(11)12-3/h8H,4-6H2,1-3H35a,9-Dimethyl-3-[(3-methyl-1-piperidinyl)methyl]-3a,5,5a,9b-tetrahydronaphtho[1,2-b]furan-2,8(3H,4H)-dione
Database identifiers
- CAS
21188-60-3- PubChem CID
- 89463
- DTXSID
DTXSID80868423- UNII
- HT9X9TG6PT
- EC Number
- 244-262-6
- Nikkaji
- J226.160J
Properties
Computed structural properties
- XLogP
- 1.3
- 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
Flavoring AgentsEU Flavoring substances
Physicochemical properties
- Boiling point
- 178.5 · 178.5±13.0 °C(Predicted)
- Density
- 1.02 · 1.020±0.06 g/cm3(Predicted)
- FLAVIS Number
- 9.629 · 09.629 | Methyl 3-acetoxyhexanoate
- LogP
- 1.566 · 1.566 (est)
- FDA UNII
- 9 X9TG6PT · HT9X9TG6PT
- EPA Substance Registry System
- 3 · Methyl 3-acetoxyhexanoate (21188-60-3)
- TSCA
- TSCA listed
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: Hexanoic acid, 3-(acetyloxy)-, methyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationHexanoic acid, 3-(acetyloxy)-, methyl ester: INACTIVE
Suppliers2 total
BOC Sciences[email protected]
上海问彩新材料科技有限公司15721586846 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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