Basic information
- CAS
72059-10-0- Standard SMILES
CC(C)=CCCC(C)(O)C1CC=C(C)CC1- InChIKey
RGZSQWQPBWRIAQ-UHFFFAOYSA-N- Molecular formula
- C15H26O
- Average molar mass
- 222.37 g/mol
- Monoisotopic mass
- 222.19836545
Overview
Alpha-Bisabolol is a sesquiterpenoid.
Names & identifiers
- Preferred name
- alpha,4-Dimethyl-alpha-(4-methyl-3-penten-1-yl)-3-cyclohexene-1-methanol
- IUPAC
- 6-methyl-2-(4-methylcyclohex-3-en-1-yl)hept-5-en-2-ol
Names & synonyms
72691-24-8RefChem:555014alpha,4-Dimethyl-alpha-(4-methyl-3-penten-1-yl)-3-cyclohexene-1-methanolalpha-Bisabolol6-methyl-2-(4-methylcyclohex-3-en-1-yl)hept-5-en-2-ola-Bisabolol72059-10-06-Methyl-2-(4-methyl-3-cyclohexen-1-yl)-5-hepten-2-ol(+/-)-alpha-BisabololEINECS 276-310-7DragosantolMFCD00129082
Show more names
(R*,S*)-(1)-alpha,4-Dimethyl-alpha-(4-methyl-3-pentenyl)cyclohex-3-ene-1-methanolCamilol3-Cyclohexene-1-methanol, .alpha.,4-dimethyl-.alpha.-(4-methyl-3-pentenyl)-, (.alpha.R,1R)-rel-6-methyl-2-(4-methylcyclohex-3-enyl)hept-5-en-2-olHydagen Bdl-.alpha.-Bisabololepi-.alpha.-Bisabolol6-epi-.alpha.-Bisabolol
Database identifiers
- CAS
72059-10-0、72691-24-8- PubChem CID
- 10586
- DTXSID
DTXSID80859437- ChEBI
CHEBI:167422- EC Number
- 276-310-7、815-521-6
- Nikkaji
- J11.464B、J19.739D
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 4
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 284
Experimental & physicochemical properties
FragrancesFragrance Ingredient (3-_Cyclohexene-_1-_methanol, _,_4-_dimethyl-__-_(4-_methyl-_3-_penten-_1-_yl)_-) -> IFRA transparency List
Density0.922-0.931
Solubility
Practically insoluble or insoluble in water
Slightly soluble (in ethanol)
Boiling Point151-152 °C (12 mmHg)
Refractive Index1.491-1.500
Physical DescriptionClear colourless liquid; Fruity nutty aroma with hints of coconut
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
Warning
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P272, P273, P280, P302+P352, P321, P333+P317, P362+P364, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 4 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationREACH registered substance: 3-Cyclohexene-1-methanol, α,4-dimethyl-α-(4-methyl-3-penten-1-yl)- (EC: 815-521-6)
Hazard Classes and CategoriesSkin Sens. 1B (100%)
Chemistry & industry
Uses & manufacturing
IFRA Fragrance Standards
alpha-Bisabolol
(R*,R*)-.α.,4-Dimethyl-.α.-(4-methyl-3-pentenyl)cyclohex-3-ene-1-methanol; 3-Cyclohexene-1-methanol, .α.,4-dimethyl-.α.-(4-methyl-3-pentenyl)-, (R*,R*)-; 6-Methyl-2-(4-methyl-3-cyclohexen-1-yl)-5-hepten-2-ol; 3-Cyclohexene-1-methanol, α,4-dimethyl-α-(4-methyl-3-penten-1- yl)-; 3-Cyclohexene-1-methanol, α,4-dimethyl-α-(4-methyl-3-penten-1- yl)-, (αS,1S)-; 3-Cyclohexene-1-methanol, α,4-dimethyl-α-(4-methyl-3-penten-1- yl)-, (αR,1R)-; 3-Cyclohexene-1-methanol, α,4-dimethyl-α-(4-methyl-3-penten-1- yl)-, (αR,1S)-; 3-Cyclohexene-1-methanol, α,4-dimethyl-α-(4-methyl-3-penten-1- yl)-, (αS,1R)-; alpha-Bisabolol; Bisabolol; Bisabolol nat. roh (Candela-Ãl) (Commercial name); Dragosantol (Commercial name)
IFRA_STD_192.pdf
49
IFRA 51st Amendment - Guidance for the use of IFRA Standards
Restriction: This material should be used only in the limited quantity as stated in the Standard
Use Classification
Fragrance Ingredients
Flavoring Agents -> JECFA Flavorings Index
Restriction Limits in the Finished Product (%)
0.42 [Products applied to the lips]
0.13 [Products applied to the axillae]
2.5 [Products applied to the face/body using fingertips]
2.4 [Products related to fine fragrances]
0.6 [Products applied to the body using the hands (palms), primarily leave-on (Body lotion)]
0.6 [Products applied to the face using the hands (palms), primarily leave-on (Face moisturizer)]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…