4-烯丙基苯甲醚

Description

4-ALLYLANISOLE · CAS 77525-18-9 · C10H12O. UNII 9NIW07V3ET. Boiling Point: 421 °F at 764 mmHg (NTP, 1992); Boiling Point: 216 °C at 764 mm Hg; Boiling Point: BP: 108-114 °C at 25 mm Hg; 95-96 °C at 12 mm Hg.

Identification

CAS Registry Number	77525-18-9
PubChem CID	8815
Molecular formula	C10H12O
IUPAC name	1-methoxy-4-prop-2-enylbenzene
UNII (FDA)	9NIW07V3ET
FEMA number	2411
JECFA number	1789

Computed Descriptors

Molecular Weight	148.20
XLogP3	3.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	3
Exact Mass	148.088815002
Monoisotopic Mass	148.088815002
Topological Polar Surface Area	9.2
Heavy Atom Count	11
Formal Charge	0

Physical & Chemical Properties

Boiling Point	421 °F at 764 mmHg (NTP, 1992)
Boiling Point	216 °C at 764 mm Hg
Boiling Point	BP: 108-114 °C at 25 mm Hg; 95-96 °C at 12 mm Hg
Boiling Point	215.00 to 216.00 °C. @ 760.00 mm Hg
Boiling Point	216 °C
Flash Point	178 °F (NTP, 1992)
Flash Point	81 °C (178 °F) - closed cup
Solubility	Insoluble (<1 mg/ml) (NTP, 1992)
Solubility	In water, 178 mg/L at 25 °C
Solubility	0.178 mg/mL at 25 °C

Physical description & handling notes

• Estragole is a colorless liquid with odor of anise. Insoluble in water. Isolated from rind of persea gratissima grath. and from oil of estragon. Found in oils of Russian anise, basil, fennel turpentine, tarragon oil, anise bark oil. (NTP, 1992)
• Liquid
• Colorless liquid with an odor of anise; [Hawley]
• Colourless to light yellow liquid; Anise-like aroma
• Colorless to light yellow liquid
• Odor reminiscent of anise with a corresponding sweet taste (differing from anethole)

Regulatory Status

Regulatory & Food Contact	FDA Substance added to food: FLAVORING AGENT OR ADJUVANT FLAVOURING_AGENT: Flavouring Agent Flavoring Agents Anise, Licorice NO ADI ALLOCATED TRS 952-JECFA 69/16
GHS notification summary	0.1% (1 / 1959)

GHS Hazard Classification

GHS notification summary	0.1% (1 / 1959)
Reported hazard statements	H302 (99.8%), H315 (11%), H317 (99.3%), H341 (98.4%), H351 (98.4%), H412 (10.6%), H227

Documented Uses

• Naturally occurs in tarragon oil, basil oils, anise bark oil, and others; [Hawley] Used as a flavoring ingredient and a fragrance in perfumes and soaps; [HSDB]
• In perfumes and as flavor in foods and liqueurs.
• Table: Reported uses (ppm): (Flavor and Extract Manufacturers' Association, 1994) [Table#5398]
• Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
• Flavoring Agents -> JECFA Flavorings Index
• Cosmetics product ingredient: Estragole

Synonyms

Estragole; 4-Allylanisole; 140-67-0; 1-Allyl-4-methoxybenzene; p-Allylanisole; Methyl chavicol; Esdragol; Chavicol methyl ether; Esdragole; Isoanethole; Esdragon; Estragol; Anisole, p-allyl-; Methylchavicol; 4-Methoxyallylbenzene; p-Methoxyallylbenzene

Frequently Asked Questions

What are the CAS number and molecular formula of 4-ALLYLANISOLE?

CAS 77525-18-9; molecular formula C10H12O; molecular weight — g/mol.

What other names is 4-ALLYLANISOLE known by?

Estragole, 4-Allylanisole, 140-67-0, 1-Allyl-4-methoxybenzene, p-Allylanisole, Methyl chavicol.

What is the regulatory status of 4-ALLYLANISOLE?

Documented regulatory listings: FDA Substance added to food: FLAVORING AGENT OR ADJUVANT; FLAVOURING_AGENT: Flavouring Agent; Flavoring Agents.

Is 4-ALLYLANISOLE classified as hazardous?

0.1% of GHS notifications report no hazard classification (1 of 1959).

What are the key physical properties of 4-ALLYLANISOLE?

Boiling Point: 421 °F at 764 mmHg (NTP, 1992); Boiling Point: 216 °C at 764 mm Hg; Boiling Point: BP: 108-114 °C at 25 mm Hg; 95-96 °C at 12 mm Hg; Boiling Point: 215.00 to 216.00 °C. @ 760.00 mm Hg.

Facts on this page are taken from PubChem (US National Library of Medicine) and Wikidata. Grade-specific data — assay, moisture, particle size, packaging, shelf life — is issued per batch on the COA and is not published here.