Gamma-Thujaplicin
Basic information
- CAS
672-76-4- Standard SMILES
CC(C)c1ccc(O)c(=O)cc1- InChIKey
WKEWHSLZDDZONF-UHFFFAOYSA-N- Molecular formula
- C10H12O2
- Average molar mass
- 164.2 g/mol
- Monoisotopic mass
- 164.08372962
Overview
Gamma-Thujaplicin is a cyclic ketone.
Names & identifiers
- Preferred name
- Gamma-Thujaplicin
- IUPAC
- 2-hydroxy-5-propan-2-ylcyclohepta-2,4,6-trien-1-one
- English name
- 2-Hydroxy-5-isopropyl-2,4,6-cycloheptatriene-1-one
- Molecular formula
- C10H12O2
- Molecular weight
- 164.2
Names & synonyms
gamma-Thujaplicin672-76-42-hydroxy-5-propan-2-ylcyclohepta-2,4,6-trien-1-oneDTXSID20609692-hydroxy-5-isopropyl-cyclohepta-2,4,6-trien-1-oneRefChem:142366DTXCID50448695-Isopropyltropolonegamma-ThujaplicineTHUJAPLICIN, ALPHA.gamma.-Thujaplicin2,4,6-Cycloheptatrien-1-one, 2-hydroxy-5-(1-methylethyl)-
Show more names
γ-Thujapulicinγ-Thujapulicine2-Hydroxy-5-isopropyl-2,4,6-cycloheptatriene-1-one2-Hydroxy-5-(1-methylethyl)-2,4,6-cycloheptatrien-1-one
NSC43338.gamma.-Thujaplicine2-Hydroxy-5-isopropyl-2,4,6-cycloheptatrien-1-one2,4,6-Cycloheptatrien-1-one, 2-hydroxy-5-isopropyl-NSC402794CA2K6LJ2BVMLS002608534MLS002702822
Database identifiers
- CAS
672-76-4- PubChem CID
- 12649
- DTXSID
DTXSID2060969- ChEMBL
CHEMBL1275999- ChEBI
CHEBI:10578- UNII
- CA2K6LJ2BV
- Nikkaji
- J13.747B
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 280
Experimental & physicochemical properties
LogP1.89
Physicochemical properties
- Melting point
- 82 °C · 82°C
- Boiling point
- 231.67 °C · 231.67°C (rough estimate)
- Density
- 1.0041 · 1.0041 (rough estimate)
- refractive index
- 1.519 · 1.5190 (estimate)
- pka
- 7.75 · 7.75±0.10(Predicted)
- Cosmetics Ingredients Functions
- ANTICORROSIVEANTIMICROBIAL
- LogP
- 1.89 · 1.890
- FDA UNII
- 2 K6LJ2BV · CA2K6LJ2BV
- EPA Substance Registry System
- 2 · 2,4,6-Cycloheptatrien-1-one, 2-hydroxy-5-(1-methylethyl)- (672-76-4)
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing Information2,4,6-Cycloheptatrien-1-one, 2-hydroxy-5-(1-methylethyl)-: INACTIVE
Additional notes
DefinitionChEBI: Gamma-Thujaplicin is a cyclic ketone.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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