3-Methyl-5-propyl-2-cyclohexen-1-one, (S)-
Basic information
- CAS
1089183-36-7- Standard SMILES
CCC[C@@H]1CC(=O)C=C(C)C1- InChIKey
URQMEZRQHLCJKR-VIFPVBQESA-N- Molecular formula
- C10H16O
- Average molar mass
- 152.23 g/mol
- Monoisotopic mass
- 152.12011513
Names & identifiers
- Preferred name
- 3-Methyl-5-propyl-2-cyclohexen-1-one, (S)-
- IUPAC
- (5S)-3-methyl-5-propylcyclohex-2-en-1-one
Names & synonyms
(S)-Celery ketone(+)-Celery ketone3-Methyl-5-propyl-2-cyclohexen-1-one, (S)-E188X3456A2-Cyclohexen-1-one, 3-methyl-5-propyl-, (5S)-1089183-36-7RefChem:198351UNII-E188X3456ASCHEMBL20446677(S)-3-methyl-5-propyl-2-cyclohexen-1-oneQ27276740
Database identifiers
- CAS
1089183-36-7- PubChem CID
- 637565
- UNII
- E188X3456A
- Nikkaji
- J2.643.226J
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 179
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…