Basic information
- CAS
470-40-6- Standard SMILES
CC1=CCC2(C)CCCC(C)(C)C23CC13- InChIKey
WXQGPFZDVCRBME-UHFFFAOYSA-N- Molecular formula
- C15H24
- Average molar mass
- 204.35 g/mol
- Monoisotopic mass
- 204.18780077
Overview
(Z)-thujopsene has been reported in Juniperus thurifera, Ligusticum striatum, and other organisms with data available.
Names & identifiers
- Preferred name
- Sesquichamene
- IUPAC
- 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
(Z)-ThujopseneSesquichameneThujopsenNSC44707SCHEMBL9187182,4a,8,8-Tetramethyl-1,1a,4,4a,5,6,7,8-octahydrocyclopropa[d]naphthalene #CHEBI:172928WXQGPFZDVCRBME-UHFFFAOYSA-NCyclopropa[d]naphthalene, 1,1a,4,4a,5,6,7,8-octahydro-2,4a,8,8-tetramethyl-, (1aS,4aS,8aS)-(-)-Cyclopropa[d]naphthalene, 1,1a,4,4a,5,6,7,8-octahydro-2,4a,8,8-tetramethyl-, [1aS-(1a.alpha.,4a.beta.,8aR*)]-DB-051419NS00042754
Show more names
cis-thujopseneWiddrene(-)-THUJOPSENE(-)-Thujopsene(1aS,4aS,8aS)-2,4a,8,8-tetramethyl-1,1a,4,5,6,7-hexahydrocyclopropa[j]naphthaleneNsc 44707(-)-THUJOPSEN
Q67866098(1S,6S,10S)-2,2,6,9-Tetramethyltricyclo[8.1.0.01.6]undec-8-eneCyclopropa[d]naphthalene,1a,4,4a,5,6,7,8-octahydro-2,4a,8,8-tetramethyl-, (1aS,4aS,8aS)-(-)-Cyclopropa[d]naphthalene,1a,4,4a,5,6,7,8-octahydro-2,4a,8,8-tetramethyl-, [1aS-(1a.alpha.,4a.beta.,8aR*)]-
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
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
- InChI
- 1S/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
- InChIKey
- WXQGPFZDVCRBME-QEJZJMRPSA-N
- SMILES
- CC1=CC[C@]2(C)CCCC(C)(C)[C@@]23C[C@@H]13
- LogP
- 6.053 · 6.053 (est)
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
- 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
Applications
Uses(-)-Thujopsene is an essential oil.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers19 total
艾吉析科技（上海）有限公司17717235263 · [email protected]
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
广东百科试剂有限公司13532366769 13686183698 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
成都普思生物科技股份有限公司028-85370565-229 18080489829 · [email protected]
上海遐瑞医药科技有限公司+86 21 61551611
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
上海一飞生物科技有限公司021-65675885 18964387627 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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