Basic information
- CAS
35692-98-9- Standard SMILES
CC1=C(O)C(=O)CC(C)(C)C1=O- InChIKey
BSRFZJMVFOPNKR-UHFFFAOYSA-N- Molecular formula
- C9H12O3
- Average molar mass
- 168.19 g/mol
- Monoisotopic mass
- 168.07864424
Overview
2-Cyclohexene-1,4-dione, 2-hydroxy-3,5,5-trimethyl- has been reported in Crocus sativus with data available.
Names & identifiers
- Preferred name
- 2-Hydroxy-3,5,5-trimethylcyclohex-2-ene-1,4-dione
- IUPAC
- 2-hydroxy-3,5,5-trimethylcyclohex-2-ene-1,4-dione
Names & synonyms
2-hydroxy-3,5,5-trimethylcyclohex-2-ene-1,4-dione2-Cyclohexene-1,4-dione, 2-hydroxy-3,5,5-trimethyl-35692-98-92-Hydroxy-4-oxoisophoroneDTXSID401892072-Hydroxy-3,5,5-trimethyl-2-cyclohexen-1,4-dione4-Hydroxy-1,1,3-trimethyl-3-cyclohexen-2,5-dione3,5,5-Trimethyl-2-hydroxy-2-cyclohexene-1,4-dioneRefChem:87366DTXCID30111698609-164-3BSRFZJMVFOPNKR-UHFFFAOYSA-N
Show more names
SCHEMBL3154825NS000299002-hydroxy-3,5,5-trimethylcyclohex-2-en-1,4-dione3,5,5-trimethyl-2-hydroxy-1,4-cyclohexadion-2-ene3,5,5-trimethyl-2-hydroxy-1,4-cyclohexadione-2-ene
Database identifiers
- CAS
35692-98-9- PubChem CID
- 37246
- DTXSID
DTXSID40189207- EC Number
- 609-164-3
- Nikkaji
- J586.927G
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 284
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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