Isopinocamphone
Basic information
- CAS
14575-93-0- Standard SMILES
C[C@@H]1C(=O)C[C@H]2C[C@@H]1C2(C)C- InChIKey
MQPHVIPKLRXGDJ-RNJXMRFFSA-N- Molecular formula
- C10H16O
- Average molar mass
- 152.23 g/mol
- Monoisotopic mass
- 152.12011513
Overview
(-)-Isopinocamphone is a monoterpenoid.
Names & identifiers
- Preferred name
- Isopinocamphone
- IUPAC
- (1S,2S,5R)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one
- English name
- [1S-(1alpha,2beta,5alpha)]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one
- Molecular formula
- C10H16O
- Molecular weight
- 152.23344
Names & synonyms
Isopinocamphone(1S,2S,5R)-2,6,6-TRIMETHYLBICYCLO[3.1.1]HEPTAN-3-ONEcis-3-pinanoneIsocamphopinoneQ366628FXXEINECS 239-394-6EINECS 250-212-4ISOPINOCAMPHONE [FHFI]FEMA NO. 4198Bicyclo(3.1.1)heptan-3-one, 2,6,6-trimethyl-, (1R,2R,5S)-rel-Bicyclo[3.1.1]heptan-3-one, 2,6,6-trimethyl-, (1R,2R,5S)-rel-(1)-(1alpha,2beta,5alpha)-2,6,6-Trimethylbicyclo(3.1.1)heptan-3-one
Show more names
Einecs 238-619-5(1S,5R)-2α,6,6-Trimethylbicyclo[3.1.1]heptan-3-one(1S,2S,5R)-2,7,7-trimethylbicyclo[3.1.1]heptan-3-one[1S-(1α,2β,5α)]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-oneBicyclo[3.1.1]heptan-3-one, 2,6,6-trimethyl-, (1S,2S,5R)-
BICYCLO(3.1.1)HEPTAN-3-ONE, 2,6,6-TRIMETHYL-, (1.ALPHA.,2.BETA.,5.ALPHA.)-(1S,2S,5R)-2,6,6-Trimethylbicyclo(3.1.1)heptan-3-oneRefChem:792075Bicyclo(3.1.1)heptan-3-one, 2,6,6-trimethyl-, (1alpha,2beta,5alpha)-14575-93-0(-)-IsopinocamphoneCIS-PINOCAMPHONE[1S-(1alpha,2beta,5alpha)]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one
Database identifiers
- CAS
14575-93-0、15358-88-0、18358-53-7- PubChem CID
- 84532
- DTXSID
DTXSID30881208- ChEBI
CHEBI:171987- UNII
- Q366628FXX
- EC Number
- 238-619-5、239-394-6
- Nikkaji
- J216.008K
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 205
Experimental & physicochemical properties
Density0.963-0.969
Flavoring AgentsEU Flavoring substances
Solubility
Practically insoluble to insoluble in water
Soluble (in ethanol)
Boiling Point69-71 °C (5 mm Hg)
Refractive Index1.472-1.478
Physical DescriptionColourless liquid; Cedar camphor aroma
Physicochemical properties
- Boiling point
- 212 °C · 212°C (estimate)
- Density
- 0.964 · 0.9640
- refractive index
- 1.4735 · 1.4735
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H227 (100%): Combustible liquid [Warning Flammable liquids]
P210, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Regulatory InformationCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Hazard Classes and CategoriesFlam. Liq. 4 (100%)
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
Use ClassificationFlavoring Agents -> JECFA Flavorings Index
General Manufacturing InformationBicyclo[3.1.1]heptan-3-one, 2,6,6-trimethyl-, (1R,2R,5S)-rel-: INACTIVE
Additional notes
DefinitionChEBI: (-)-Isopinocamphone is a monoterpenoid.
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Compound notes
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