Bisabolane
Basic information
- CAS
29799-19-7- Standard SMILES
CC(C)CCCC(C)C1CCC(C)CC1- InChIKey
NOWQRWPUNHMSAF-UHFFFAOYSA-N- Molecular formula
- C15H30
- Average molar mass
- 210.4 g/mol
- Monoisotopic mass
- 210.23475096
Overview
Bisabolane is a cycloalkane that is cyclohexane substituted by a methyl group at position 1 and by a 6-methylheptan-2-yl at position 4. Its skeleton structure is found in many sesquiterpenes and sesquiterpenoids. It is a cycloalkane, a sesquiterpene and a terpenoid fundamental parent.
Names & identifiers
- Preferred name
- Bisabolane
- IUPAC
- 1-methyl-4-(6-methylheptan-2-yl)cyclohexane
- English name
- 1-(1,5-Dimethylhexyl)-4-methylcyclohexane
- Molecular formula
- C15H30
- Molecular weight
- 210.4
Names & synonyms
Bisabolane1-methyl-4-(6-methylheptan-2-yl)cyclohexane29799-19-7Bisabolene, trans-Cyclohexane, 1-(1,5-dimethylhexyl)-4-methyl-Heptane, 2-methyl-6-(4-methylcyclohexyl)-CHEBI:36480RefChem:1203222-methyl-6-(4-methylcyclohexyl)heptane2-methyl-6-(4-methylcyclohexyl)-heptaneNOWQRWPUNHMSAF-UHFFFAOYSA-N1-(1,5-Dimethylhexyl)-4-methylcyclohexane
Show more names
Bisabolane in isooctane
Bisabolane skeletonSCHEMBL9539702DTXSID701337485LMPR01030600001-(1,5-Dimethylhexyl)-4-methylcyclohexane #Q27116852
Database identifiers
- CAS
29799-19-7- PubChem CID
- 520453
- DTXSID
DTXSID701337485- ChEBI
CHEBI:36480- Nikkaji
- J38.586G
Properties
Computed structural properties
- XLogP
- 7
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 5
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 151
Experimental & physicochemical properties
LipidsLipids -> Prenol Lipids [PR] -> Isoprenoids [PR01] -> C15 isoprenoids (sesquiterpenes) [PR0103]
SpringerMaterials PropertiesDensity
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Additional notes
DefinitionChEBI: Bisabolane is a cycloalkane that is cyclohexane substituted by a methyl group at position 1 and by a 6-methylheptan-2-yl at position 4. Its skeleton structure is found in many sesquiterpenes and sesquiterpenoids. It is a terpenoid fundamental parent, a sesquiterpene and a cycloalkane.
Related reactions
1 records
Compound notes
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