Basic information
- CAS
233666-04-1- Standard SMILES
CC/C=C/CCOC(=O)C(CC)CC- InChIKey
LFDWLVXNYKQQBT-BQYQJAHWSA-N- Molecular formula
- C12H22O2
- Average molar mass
- 198.3 g/mol
- Monoisotopic mass
- 198.16197994
Names & identifiers
- Preferred name
- Hex-3-enyl 2-ethylbutanoate
- IUPAC
- [(E)-hex-3-enyl] 2-ethylbutanoate
- English name
- HEX-3-ENYL2-ETHYLBUTYRATE
- Molecular formula
- C12H22O2
- Molecular weight
- 198.3
Names & synonyms
hex-3-enyl 2-ethylbutanoateDTXSID601020071233666-04-1RefChem:1086481DTXCID701477914AKOS025296355(3E)-HEX-3-EN-1-YL 2-ETHYLBUTANOATEHEX-3-ENYL2-ETHYLBUTYRATEButanoic acid, 2-ethyl-, 3-hexen-1-yl ester
Database identifiers
- CAS
233666-04-1- PubChem CID
- 6366381
- DTXSID
DTXSID601020071
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 8
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 169
Experimental & physicochemical properties
Flavoring AgentsEU Flavoring substances
Physicochemical properties
- Boiling point
- 251.2 · 251.2±19.0 °C(Predicted)
- Density
- 0.884 · 0.884±0.06 g/cm3(Predicted)
- FLAVIS Number
- 9.884 · 09.884 | Hex-3-enyl-2-ethylbutyrate
- LogP
- 4.36 · 4.360 (est)
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Regulatory InformationCommission Regulation (EC) No 1565/2000 (Repealed by Com.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)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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