trans-Pinocarveol
Basic information
- CAS
1674-08-4- Standard SMILES
C=C1[C@@H](O)C[C@H]2C[C@@H]1C2(C)C- InChIKey
LCYXQUJDODZYIJ-VGMNWLOBSA-N- Molecular formula
- C10H16O
- Average molar mass
- 152.23 g/mol
- Monoisotopic mass
- 152.12011513
Overview
(1r,3s,5r)-6,6-Dimethyl-2-methylidenebicyclo[3.1.1]heptan-3-ol has been reported in Salvia rosmarinus, Alpinia latilabris, and other organisms with data available.
Names & identifiers
- Preferred name
- trans-Pinocarveol
- IUPAC
- (1R,3S,5R)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptan-3-ol
- English name
- (1alpha,3alpha,5alpha)-6,6-dimethyl-2-methylenebicyclo[3.1.1]heptan-3-ol
- Molecular formula
- C10H16O
- Molecular weight
- 152.23
Names & synonyms
trans-Pinocarveol1674-08-420ZI248IAPDTXSID301339508RefChem:1100281DTXCID501769103PINOCARVEOL, TRANS-(A+-)-FEMA NO. 3587, TRANS-(A+-)-216-813-019894-98-5(1r,3s,5r)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptan-3-olPinocarveol, trans-(+)-
Show more names
Einecs 216-813-0(-)-trans-pinocarveoltrans-6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptan-3-olBicyclo[3.1.1]heptan-3-ol,6,6-dimethyl-2-methylene-, (1R,3S,5R)-rel-
Pinocarveol, trans-(+/-)-(1R,3S,5R)-3-Hydroxy-6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptane993483H55R(1alpha,3alpha,5alpha)-6,6-dimethyl-2-methylenebicyclo[3.1.1]heptan-3-ol[1R-(1alpha,3beta,5alpha)]-6,6-dimethyl-2-methylenebicyclo[3.1.1]heptan-3-ol(1alpha,3alpha,5alpha)-6,6-Dimethyl-2-methylenebicyclo(3.1.1)heptan-3-ol(1R-(1alpha,3beta,5alpha))-6,6-Dimethyl-2-methylenebicyclo(3.1.1)heptan-3-olUNII-20ZI248IAP
Database identifiers
- CAS
1674-08-4、19894-98-5、547-61-5- PubChem CID
- 88302
- DTXSID
DTXSID301339508
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 205
Experimental & physicochemical properties
Melting Point5 °C
Physical DescriptionLiquid
Physicochemical properties
- Boiling point
- 38 °C · 38 °C(Press: 0.3 Torr)
- Density
- 0.9796 g/cm3 · 0.9796 g/cm3
- pka
- 14.91 · 14.91±0.40(Predicted)
- Odor
- 100 % · at 100.00%. herbal
- LogP
- 2.379 · 2.379 (est)
- FDA UNII
- 20 ZI248IAP · 20ZI248IAP
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Additional notes
DefinitionChEBI: The (1S,3R,5S)-stereoisomer of pinocarveol.
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Compound notes
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