2-Benzylideneheptyl 3-methylbutanoate
Basic information
- CAS
7493-80-3- Standard SMILES
CCCCCC(=Cc1ccccc1)COC(=O)CC(C)C- InChIKey
RNKTVAMGERKTEZ-UHFFFAOYSA-N- Molecular formula
- C19H28O2
- Average molar mass
- 288.4 g/mol
- Monoisotopic mass
- 288.20893013
Names & identifiers
- Preferred name
- 2-Benzylideneheptyl 3-methylbutanoate
- IUPAC
- 2-benzylideneheptyl 3-methylbutanoate
- English name
- ALPHA-AMYLCINNAMYL ISOVALERATE
- Molecular formula
- C19H28O2
- Molecular weight
- 288.42
Names & synonyms
2-Benzylideneheptyl 3-methylbutanoateSCHEMBL5164839DTXSID00864083DB-253753FEMA 2067AMYLCINNAMYLISOVALERATEALPHA-AMYLCINNAMYL ISOVALERATE3-methyl-butanoicaci2-(phenylmethylene)heptylesterButanoic acid, 3-methyl-, 2-(phenylmethylene)heptyl ester
Database identifiers
- CAS
7493-80-3- PubChem CID
- 61414
- DTXSID
DTXSID00864083
Properties
Computed structural properties
- XLogP
- 6.2
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 10
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 312
Physicochemical properties
- Boiling point
- 393.3 · 393.3±21.0 °C(Predicted)
- Density
- 0.964 · 0.964±0.06 g/cm3(Predicted)
- FLAVIS Number
- 9.468 · 09.468 | alpha-Pentylcinnamyl isovalerate
- FEMA
- 2067 · 2067 | ALPHA-AMYLCINNAMYL ISOVALERATE
- Odor
- 100 % · at 100.00 %. fruity tobacco oily hay
- Odor Type
- fruity
- JECFA Number
- 678 · 678
- LogP
- 6.71 · 6.71
- Substances Added to Food (formerly EAFUS)
- ALPHA-AMYLCINNAMYL ISOVALERATE
- FDA 21 CFR
- 172.515 · 172.515
- FDA UNII
- 2 O0NCP37 · ZR2O0NCP37
Chemistry & industry
Applications
UsesOccasionally used in flavor compositions for imitation Chocolate, Fruit, Grape and Nut flavors, usually in mere traces.
Preparation methods
PreparationFrom amylcinnamic alcohol and isovaleric acid.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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