Basic information
- CAS
2142-93-0- Standard SMILES
CCC=CCCOC(=O)CCC- InChIKey
ZCHOPXVYTWUHDS-UHFFFAOYSA-N- Molecular formula
- C10H18O2
- Average molar mass
- 170.25 g/mol
- Monoisotopic mass
- 170.13067981
Overview
3-hexenyl butyrate has been reported in Glycine max, Homoranthus thomasii, and other organisms with data available.
Names & identifiers
- Preferred name
- Hex-3-en-1-yl butanoate
- IUPAC
- hex-3-enyl butanoate
- English name
- 3-Hexene-1-ol butanoate
- Molecular formula
- C10H18O2
- Molecular weight
- 170.25
Names & synonyms
hex-3-enyl butanoatehex-3-en-1-yl butanoate3-Hexenyl butanoic acidRefChem:145885Hex-trans-3-enyl butyric acid2142-93-0Hex-trans-3-enyl butyrate(E)-3-hexen-1-yl butyratebutanoic acid 3-hexenyl esterSCHEMBL309027DTXSID00860181AKOS028109291
Show more names
3-Hexene-1-ol butanoateButyric acid 3-hexenyl ester
Database identifiers
- CAS
2142-93-0- PubChem CID
- 61839
- DTXSID
DTXSID00860181
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 7
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 139
Physicochemical properties
- Boiling point
- 217.082 · 217.082±19.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 0.893 · 0.893±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- LogP
- 3.419 · 3.419 (est)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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