Propenyl propyl ketone
Basic information
- CAS
4643-25-8- Standard SMILES
CC=CC(=O)CCC- InChIKey
TXVAOITYBBWKMG-UHFFFAOYSA-N- Molecular formula
- C7H12O
- Average molar mass
- 112.17 g/mol
- Monoisotopic mass
- 112.088815
Names & identifiers
- Preferred name
- Propenyl propyl ketone
- IUPAC
- hept-2-en-4-one
Names & synonyms
propenyl propyl ketoneSCHEMBL531304SCHEMBL3369081TXVAOITYBBWKMG-UHFFFAOYSA-NNS00022208
Database identifiers
- CAS
4643-25-8- PubChem CID
- 20756
- DTXSID
DTXSID8063541
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 3
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 92.6
Chemistry & industry
Uses & manufacturing
Use ClassificationFlavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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