Compound: Estragole
SMILES: O(c1ccc(CC=C)cc1)C
InChIKey: ZFMSMUAANRJZFM-UHFFFAOYSA-N
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, Terragon, 1-methoxy-4-prop-2-enylbenzene, 4-Allylmethoxybenzene, 4-Allyl-1-methoxybenzene, 1-METHOXY-4-(2-PROPENYL)BENZENE, Benzene, 1-methoxy-4-(2-propenyl)-, p-Allylmethoxybenzene, Chavicyl methyl ether, Chavicol, O-methyl-, 3-(p-Methoxyphenyl)propene, FEMA No. 2411, Allylphenyl methyl ether, p-, 1-Methoxy-4-(2-propen-1-yl)benzene, DTXSID0020575, 1-methoxy-4-(prop-2-en-1-yl)benzene, 9NIW07V3ET, EPA Pesticide Chemical Code 062150, Benzene, 1-methoxy-4-(2-propen-1-yl)-, NSC-404113, DTXCID40575, AUSTL 21320, RefChem:36009, 205-427-8, 1-allyl-4-methoxy-benzene, MFCD00008653, Methyl chavicole, 4-allylanisol, NCI-C60946, NSC 404113, 3-(4-Methoxyphenyl)-1-propene, 1-methoxy-4-(2-propenyl)-benzene, p-Allylphenyl methyl ether, Ether, p-allylphenyl methyl, Benzene, 1-methoxy, 4-prop-2-enyl, Estragole (natural), FEMA Number 2411, CAS-140-67-0, CCRIS 1317, HSDB 5412, EINECS 205-427-8, UNII-9NIW07V3ET, BRN 1099454, estragone, methychavicol, Isoanthethole, Methyl-Chavicol, AI3-16052, para-allylanisole, p-Allyl-Anisole, Chavicol, methyl-, O-Methyl-Chavicol, Estragole (Standard), p-methoxy allylbenzene, 4-methoxy allylbenzene, ESTRAGOLE [FCC], 4-Allylanisole, 98%, ESTRAGOLE [MI], ESTRAGOLE [FHFI], Estragol (methylchavicol), Methyl chavicole (estragole), SCHEMBL57204, 4-06-00-03817 (Beilstein Handbook Reference), MLS001065575, Para-allylanisole (estragole), Estragole, analytical standard, SPECTRUM1505117, WLN: 1U2R DO1, CHEBI:4867, CHEMBL470671, orb1301620, orb3025579, SCHEMBL2097190, SCHEMBL3296567, SCHEMBL5906635, SCHEMBL6674601, SCHEMBL8754958, SCHEMBL28893677, FEMA 2411, HY-N5060R, 4-Allylanisole, >=98%, FCC, HMS2268E24, HMS5084G10, 1-methoxy-4-(2-propenyl) benzene, 4-Allylanisole, analytical standard, HY-N5060, Tox21_202387, Tox21_302930, EBC-04323, MSK014082, NSC404113, s5339, 1 -Methoxy-4-(2-propenyl) benzene, AKOS000121300, CCG-214642, MSK014082-100T, 1-Methoxy-4-(2-propen-1-yl)-Benzene, 1-Methoxy-4-(2-propenyl)benzene, 9CI, NCGC00091434-01, NCGC00091434-02, NCGC00091434-03, NCGC00256481-01, NCGC00259936-01, 77525-18-9, AS-35303, DA-53015, Estragole Solution in Toluene, 100ug/mL, FM158793, SMR000112379, 4-Allylanisole, purum, >=97.0% (GC), DB-205551, A0702, CS-0032231, NS00011937, ST50824126, EN300-21676, 1-METHOXY-4-(2-PROPENYL)BENZENE [HSDB], BENZENE,1-ALLYL,4-METHOXY METHYLCHAVICOL, F022327, Q419495, SR-01000838348, BENZENE,1-ALLYL,4-METHOXY   METHYLCHAVICOL, SR-01000838348-2, InChI=1/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3,5-8H,1,4H2,2H
Theoretical properties:
molecular_formula: C10H12O
molecular_weight: 148.20 g/mol
exact_mass: 148.088815002 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 3
heavy_atom_count: 11
topological_polar_surface_area: 9.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Liquid
color: Liquid
odor: Odor reminiscent of anise with a corresponding sweet taste (differing from anethole)
boiling_point: 421 °F at 764 mmHg (NTP, 1992)
density: 0.9645 at 70 °F (NTP, 1992) - Less dense than water; will float
solubility: Insoluble (<1 mg/ml) (NTP, 1992)
flash_point: 178 °F (NTP, 1992)
vapor_pressure: 0.05 [mmHg]
Descriptions:
pubchem: Estragole can cause cancer according to an independent committee of scientific and health experts.
chebi: A phenylpropanoid that is chavicol in which the hydroxy group is replaced by a methoxy group.
chembl: ESTRAGOLE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Estragole (p-allylanisole, methyl chavicol) is a phenylpropene, a natural organic compound. Its chemical structure consists of a benzene ring substituted with a methoxy group and an allyl group. It is an isomer of anethole, differing with respect to the location of the double bond. It is a colorless liquid, although impure samples can appear yellow. It is a component of various trees and plants, including turpentine (pine oil), anise, fennel, bay, tarragon, and basil. It is used in the preparation of fragrances. Its aroma is described as "sweet, sassafras, anise, spicy, green, herbal, fennel, phenolic, minty".
The compound is named for estragon, the French name of tarragon.