3-(3-Oxobut-1-enyl)-2,4,4-trimethylcyclohex-2-en-1-one
Completing data — refresh the page later to see the latest
Basic information
- CAS
27185-77-9- Standard SMILES
CC(=O)C=CC1=C(C)C(=O)CCC1(C)C- InChIKey
OBHGOXFSRVNKBS-UHFFFAOYSA-N- Molecular formula
- C13H18O2
- Average molar mass
- 206.28 g/mol
- Monoisotopic mass
- 206.13067982
Overview
3-Oxo-beta-ionone is a metabolite found in or produced by Saccharomyces cerevisiae.
Names & identifiers
- Preferred name
- 3-(3-Oxobut-1-enyl)-2,4,4-trimethylcyclohex-2-en-1-one
- IUPAC
- 2,4,4-trimethyl-3-(3-oxobut-1-enyl)cyclohex-2-en-1-one
Names & synonyms
3-(3-Oxobut-1-enyl)-2,4,4-trimethylcyclohex-2-en-1-oneSCHEMBL8390315DTXSID60865511OBHGOXFSRVNKBS-UHFFFAOYSA-NNS000497132,4,4-trimethyl-3-(3-oxobut-1-enyl)cyclohex-2-en-1-one2,4,4-Trimethyl-3-(3-oxobut-1-en-1-yl)cyclohex-2-en-1-one4-(2,6,6 -trimethyl-3-oxo-cyclohex-1-en-1-yl)-but-3-en-2-one4-(2,6,6-trimethyl-3-oxo-cyclohex-1-en-1-yl)-but- 3-en-2-one4-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)-but- 3-en-2-one
Database identifiers
- CAS
27185-77-9- PubChem CID
- 33736
- DTXSID
DTXSID60865511
Properties
Computed structural propertiesFilling in
- XLogP
- 1.8
- Topological polar surface area
- 34.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 357
Related reactions
6 records
Compound notes
Loading…