Thujopsene
Basic information
- CAS
470-40-6- Standard SMILES
CC1=CC[C@]2(C)CCCC(C)(C)[C@@]23C[C@@H]13- InChIKey
WXQGPFZDVCRBME-QEJZJMRPSA-N- Molecular formula
- C15H24
- Average molar mass
- 204.35 g/mol
- Monoisotopic mass
- 204.18780077
Overview
(-)-thujopsene is a thujopsene that has (S,S,S)-configuration. It has a role as a plant metabolite. It is an enantiomer of a (+)-thujopsene.
Names & identifiers
- Preferred name
- Thujopsene
- IUPAC
- (1aS,4aS,8aS)-2,4a,8,8-tetramethyl-1,1a,4,5,6,7-hexahydrocyclopropa[j]naphthalene
- English name
- (-)-THUJOPSEN
- Molecular formula
- C15H24
- Molecular weight
- 204.35
Names & synonyms
Thujopsene(-)-Thujopsene470-40-6WIDDRENEThujopsene, (-)-E116U47P7N(1aS,4aS,8aS)-2,4a,8,8-tetramethyl-1,1a,4,5,6,7-hexahydrocyclopropa[j]naphthaleneCHEBI:9578NSC-44707Cyclopropa(d)naphthalene, 1,1a,4,4a,5,6,7,8-octahydro-2,4a,8,8-tetramethyl-, (1aS,4aS,8aS)-(1aS,4aS,8aS)-2,4a,8,8-tetramethyl-1,1a,4,5,6,7-hexahydrocyclopropa(j)naphthaleneRefChem:189805
Show more names
(Z)-ThujopseneCyclopropa[d]naphthalene, 1,1a,4,4a,5,6,7,8-octahydro-2,4a,8,8-tetramethyl-, (1aS,4aS,8aS)-(-)-Nsc 44707(-)-THUJOPSEN
CHEBI:61736Cyclopropa(d)naphthalene, 1,1a,4,4a,5,6,7,8-octahydro-2,4a,8,8-tetramethyl-, (1aS-(1aalpha,4abeta,8aR*))-207-426-8cis-ThujopseneSesquichamene(-)-Thujopsene (>85%)cis-(-)-ThujopseneThujopsen
Database identifiers
- CAS
470-40-6- PubChem CID
- 442402
- ChEBI
CHEBI:9578
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 0
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 336
Experimental & physicochemical properties
LipidsLipids -> Prenol Lipids [PR] -> Isoprenoids [PR01] -> C15 isoprenoids (sesquiterpenes) [PR0103]
SpringerMaterials PropertiesOptical coefficient
Physicochemical properties
- Melting point
- 25 °C · <25 °C
- alpha
- -110 ° · D -110° (c = 2 in chloroform)
- Boiling point
- 258 to · 258 to 260 °C (496 to 500 °F; 531 to 533 K)
- Density
- 0.936 g/mL · 0.936 g/mL (20 °C)
- refractive index
- 20 · n 20/D 1.505
- Flash point
- 104 °C · 104 °C - closed cup
- storage temp.
- Amber Vial, Refrigerator, Under inert atmosphere
- solubility
- Chloroform (Sparingly), Dichloromethane (Slightly)
- form
- Oil
- color
- Colourless
- BRN
- 1907465 · 1907465
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
This chemical does not meet GHS hazard criteria for 46.8% (37 of 79) of reports.
Danger
H304 (53.2%): May be fatal if swallowed and enters airways [Danger Aspiration hazard]
P301+P316, P331, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 79 reports by companies from 4 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory InformationChemical: Cyclopropa[d]naphthalene, 1,1a,4,4a,5,6,7,8-octahydro-2,4a,8,8-tetramethyl-, [1aS-(1a.alpha.,4a.beta.,8aR*)]-
Hazard Classes and CategoriesAsp. Tox. 1 (53.2%)
Safety data
- PPE
- Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- 1993
- Signal word
- Danger
- Symbol(GHS)
- GHS08,GHS09
- safety_code
- 23-24/25
- hazard_class
- 3.2
- Storage Class
- 10 - Combustible liquids
- packing_group
- III
- Hazard statements
- H410-H400-H304
- Precautionary statements
- P273-P391-P501-P273-P391-P501
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationCyclopropa[d]naphthalene, 1,1a,4,4a,5,6,7,8-octahydro-2,4a,8,8-tetramethyl-, (1aS,4aS,8aS)-: ACTIVE
Applications
Uses(-)-Thujopsene is an essential oil.
Upstream & downstream products
Upstream raw materials
Downstream products
Additional notes
DefinitionChEBI: A thujopsene that has (S,S,S)-configuration.
Suppliers
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Related reactions
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Compound notes
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