Basic information
- CAS
28634-89-1- Standard SMILES
CC1C=CC2(C(C)C)CC12- InChIKey
GJYKUZUTZNTBEC-UHFFFAOYSA-N- Molecular formula
- C10H16
- Average molar mass
- 136.23 g/mol
- Monoisotopic mass
- 136.12520051
Overview
Beta-thujene is a thujene that has a bicyclo[3.1.0]hex-2-ene skeleton which is substituted at positions 1 and 4 by isopropyl and methyl groups, respectively. It has a role as a plant metabolite. It is a polycyclic olefin and a thujene.
Names & identifiers
- Preferred name
- beta-Thujene
- IUPAC
- 4-methyl-1-propan-2-ylbicyclo[3.1.0]hex-2-ene
- English name
- Bicyclo[3.1.0]hex-2-ene,4-
- Molecular formula
- C10H16
- Molecular weight
- 136.23
Names & synonyms
beta-ThujeneCHEBI:138047DTXSID30103725528634-89-14-methyl-1-propan-2-ylbicyclo[3.1.0]hex-2-ene4-methyl-1-propan-2-ylbicyclo(3.1.0)hex-2-eneRefChem:1079716DTXCID9015213232-ThujeneBicyclo[3.1.0]hex-2-ene, 4-methyl-1-(1-methylethyl)-1-Isopropyl-4-methylbicyclo[3.1.0]hex-2-ene.beta.-Thujene
Show more names
4-Methyl-1-(1-methylethyl)bicyclo[3.1.0]hex-2-eneBicyclo[3.1.0]hex-2-ene,4-
SCHEMBL3793914-methyl-1-(propan-2-yl)bicyclo[3.1.0]hex-2-eneGJYKUZUTZNTBEC-UHFFFAOYSA-NC21702Q4082094-methyl-1-(1-methylethyl)-bicyclo[3.1.0]hex-2-ene4-methyl-1-(1-methylethyl)-bicyclo[3.1.0]hexane, didehydro derivative
Database identifiers
- CAS
28634-89-1- PubChem CID
- 520384
- DTXSID
DTXSID301037255- ChEBI
CHEBI:138047- Nikkaji
- J101.190A
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 178
Experimental & physicochemical properties
SpringerMaterials PropertiesDensity
Physicochemical properties
- Boiling point
- 151.4 · 151.4±7.0 °C(Predicted)
- Density
- 0.822 g/cm3 · 0.822 g/cm3(Temp: 25 °C)
- FDA UNII
- 6530 SNR9KD · 6530SNR9KD
Chemistry & industry
Suppliers1 total
泰兴市海川生物科技有限公司19353112242 · [email protected]
Additional notes
DefinitionChEBI: Beta-thujene is a thujene that has a bicyclo[3.1.0]hex-2-ene skeleton which is substituted at positions 1 and 4 by isopropyl and methyl groups, respectively. It has a role as a plant metabolite. It is a thujene and a polycyclic olefin.
Related reactions
0 records
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Compound notes
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