(-)-THUJOPSEN

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(-)-THUJOPSEN Basic information
Product Name:(-)-THUJOPSEN
Synonyms:(Z)-Thujopsene;(1aS,4aS,8aS)-2,4a,8,8-tetramethyl-1,1a,4,5,6,7-hexahydrocyclopropa[j]naphthalene;1,1a,4,4a,5,6,7,8-octahydro-2,4a,8,8-tetramethyl-cyclopropa[d]naphthalen[1;2,4a,8,8-Tetramethyl-1,1a,4,4a,5,6,7,8-octahydrocyclopropa[d]naphthalene;4abeta,8atheta)]-as-(1aalph;cis-(-)-Thujopsene;cyclopropa[d]naphthalene,;Cyclopropa[d]naphthalene, 1,1a,4,4a,5,6,7,8-octahydro-2,4a,8,8-tetramethyl-, (1aS,4aS,8aS)-(-)-
CAS:470-40-6
MF:C15H24
MW:204.35
EINECS:207-426-8
Product Categories:
Mol File:470-40-6.mol
(-)-THUJOPSEN Structure
(-)-THUJOPSEN Chemical Properties
Melting point <25 °C
Boiling point 258-260 °C(lit.)
alpha D -110° (c = 2 in chloroform)
density 0.936 g/mL at 20 °C(lit.)
refractive index n20/D 1.505
Fp 104°C
storage temp. Amber Vial, Refrigerator, Under inert atmosphere
solubility Chloroform (Sparingly), Dichloromethane (Slightly)
form Oil
color Colourless
BRN 1907465
InChI1S/C15H24/c1-11-6-9-14(4)8-5-7-13(2,3)15(14)10-12(11)15/h6,12H,5,7-10H2,1-4H3/t12-,14-,15-/m0/s1
InChIKeyWXQGPFZDVCRBME-QEJZJMRPSA-N
SMILESCC1=CC[C@]2(C)CCCC(C)(C)[C@@]23C[C@@H]13
LogP6.053 (est)
EPA Substance Registry SystemCyclopropa[d]naphthalene, 1,1a,4,4a,5,6,7,8-octahydro-2,4a,8,8-tetramethyl-, (1aS,4aS,8aS)- (470-40-6)
Safety Information
Safety Statements 23-24/25
RIDADR 1993
WGK Germany 3
TSCA TSCA listed
HazardClass 3.2
PackingGroup III
Storage Class10 - Combustible liquids
MSDS Information
ProviderLanguage
SigmaAldrich English
(-)-THUJOPSEN Usage And Synthesis
Uses(-)-Thujopsene is an essential oil.
DefinitionChEBI: A thujopsene that has (S,S,S)-configuration.
IC 50CYP2B6: 1.3 μM (IC50); CYP3A4: 12.6 μM (IC50); CYP2C19: 13.6 μM (IC50); CYP2C8: 29.8 μM (IC50); CYP2C9: 44.9 μM (IC50)
(-)-THUJOPSEN Preparation Products And Raw materials
Raw materialsmayurone
Preparation Products(S)-2,3,5,6,9,9a-Hexahydro-1,1,7,9a-tetramethyl-1H-benzocycloheptene-->(-)-beta-Chamigrene-->Thujopsenic acid
Tag:(-)-THUJOPSEN(470-40-6) Related Product Information
Cedrol (-)-THUJOPSEN (1-Methylpentyl)cyclopropane cis-1,2-Dimethylcyclopropane cis-1,2-Diethylcyclopropane 1-Methyl-1-cycloheptene cis-1-Ethyl-2-methylcyclopropane Vinylcyclopropane iso-Propenylcyclopropane Cycloheptene 1,1-Diethylcyclopropane Spiro[2.5]octane