α-Bisabolol

α-Bisabolol
Compound Structure:
Synonyms: alpha-Bisabolol; 6-methyl-2-(4-methylcyclohex-3-en-1-yl)hept-5-en-2-ol ;Bisabolol; 515-69-5 ;72059-10-0
Compound ID: NMPC-1616
PubChem ID:

10586
Molecular Formula: C15H26O
Canonical SMILES: CC1=CCC(CC1)C(C)(CCC=C(C)C)O
InChIKey: RGZSQWQPBWRIAQ-UHFFFAOYSA-N
About the compound:

GHS Hazard Statements

• H317 (83.58%): May cause an allergic skin reaction [Warning Sensitization, Skin]

• H411 (98.91%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Properties:

Chemical and Physical Properties

Property Name

Property Value

Molecular Weight

222.37 g/mol

XLogP3-AA

3.8

Hydrogen Bond Donor Count

1

Hydrogen Bond Acceptor Count

1

Rotatable Bond Count

4

Exact Mass

222.198365449 g/mol

Monoisotopic Mass

222.198365449 g/mol

Topological Polar Surface Area

20.2Ų

Heavy Atom Count

16

Formal Charge

0

Complexity

284

Isotope Atom Count

0

Defined Atom Stereocenter Count

0

Undefined Atom Stereocenter Count

2

Defined Bond Stereocenter Count

0

Undefined Bond Stereocenter Count

0

Covalently-Bonded Unit Count

1

Compound Is Canonicalized

Yes

Physical Description

Clear colourless liquid; Fruity nutty aroma with hints of coconut

Density

0.922-0.931

Solubility 

Practically insoluble or insoluble in water

Source:PubChem
Source Species: Greenwayodendron suaveolens
Cymbopogon citratus
Zingiber officinale
Palisota hirsuta
Morinda lucida
Plumeria alba
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