Chavicol

Compound Structure:

Synonyms:

4-Allylphenol;Chavicol;p-Allylphenol;p-Hydroxyallylbenzene;Phenol, 4-(2-propenyl)-;4-prop-2-enylphenol;Phenol, p-allyl-;4-(prop-2-en-1-yl)phenol;p-Chavicol;4-(2-Propenyl)phenol;gamma-(p-Hydroxyphenyl)-alpha-propylene;4-(Prop-2-enyl)-phenol;4-Allyl-Phenol

Compound ID:

NMPC-742

PubChem ID:

68148

Molecular Formula:

C9H10O

Canonical SMILES:

C=CCC1=CC=C(C=C1)O

InChIKey:

RGIBXDHONMXTLI-UHFFFAOYSA-N

About the compound:

Chavicol, also known as p-allylphenol, is a natural phenylpropene, a category of organic compounds. Its chemical structure is characterized by a benzene ring, which is substituted with a hydroxy group and a propenyl group. This compound typically exists as a colorless liquid and is found alongside terpenes in betel oil.

GHS Hazard Statements

• H315 (66.67%): Causes skin irritation [Warning Skin corrosion/irritation]

• H316 (33.33%): Causes mild skin irritation [Warning Skin corrosion/irritation]

• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

• H335 (66.67%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Properties:

Chemical and Physical Properties

Property Name	Property Value
Molecular Weight	134.17 g/mol
XLogP3	2.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Exact Mass	134.073164938 g/mol
Monoisotopic Mass	134.073164938 g/mol
Topological Polar Surface Area	20.2Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	101
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes
Physical Description	Liquid
Boiling Point	234.00 to 236.00 °C. @ 760.00 mm Hg
Melting Point	16 °C
Density	1.017-1.023
Solubility	Insoluble in water, Soluble (in ethanol)

Source: PubChem

Source Species:

Ocimum basilicum

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