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trans-Anethole
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Name

trans-Anethole

 EINECS 224-052-0
CAS No. 4180-23-8 Density 0.959 g/cm3
PSA 9.23000 LogP 2.72830
Solubility practically insoluble in water Melting Point 20-21 °C(lit.)
Formula C10H12O Boiling Point 237.5 °C at 760 mmHg
Molecular Weight 148.205 Flash Point 88.4 °C
Transport Information N/A Appearance clear colorless to pale yellow liquid
Safety 36/37 Risk Codes 43
Molecular Structure Molecular Structure of 4180-23-8 (trans-Anethole) Hazard Symbols IrritantXi
Synonyms

Anisole,p-propenyl-, (E)- (8CI);Benzene, 1-methoxy-4-(1-propenyl)-, (E)-;Benzene,1-methoxy-4-(1E)-1-propenyl- (9CI);(E)-1-(4-Methoxyphenyl)propene;(E)-1-p-Methoxyphenylpropene;(E)-Anethol;(E)-Anethole;1-Methoxy-4-[(1E)-1-propenyl]benzene;NSC 209529;trans-1-(4-Methoxyphenyl)-1-propene;trans-1-(p-Methoxyphenyl)-1-propene;trans-1-(p-Methoxyphenyl)propene;trans-1-p-Anisylpropene;trans-4-(1-Propenyl)anisole;trans-p-Anethole;trans-p-Methoxy-b-methylstyrene;Benzene,1-methoxy-4-(1E)-1-propen-1-yl-;

Article Data 158

trans-Anethole Synthetic route

140-67-0

Estragole

4180-23-8

E-1-(4'-methoxyphenyl)prop-1-ene

Conditions
ConditionsYield
With Polystyrene-supported 4-tert-butyl-2-(diisopropylphosphino)-1H-imidazole and ruthenium complex In [(2)H6]acetone at 25℃; for 0.166667h; Reagent/catalyst; Inert atmosphere; Glovebox; stereoselective reaction;99%
With PdClMe(2,9-dimethyl-1,10-phenanthroline); sodium tetrakis[(3,5-di-trifluoromethyl)phenyl]borate In chloroform-d1 at 0℃; for 16h; Sealed tube;99%
With nickel(II) iodide; 6,6'-dimethyl-2,2'-bipyridine; phosphonic acid diethyl ester; zinc In N,N-dimethyl acetamide at 35℃; for 24h;97%
25679-28-1

cis-Anethole

4180-23-8

E-1-(4'-methoxyphenyl)prop-1-ene

Conditions
ConditionsYield
Stage #1: cis-Anethole With cobalt(II) chloride; 2,2'-bis(diphenylphosphino)diphenylamine In toluene at 20℃; for 0.0833333h; Schlenk technique; Inert atmosphere;
Stage #2: With sodium triethylborohydride In toluene at 20℃; for 1h; Catalytic behavior; Reagent/catalyst; Schlenk technique; Inert atmosphere; diastereoselective reaction;		99%
With sodium hydrogen sulfate at 100 - 155℃; for 1h; Temperature;95.4%
cadmium(II) sulphide In dichloromethane Product distribution; Irradiation;
104-92-7

1-bromo-4-methoxy-benzene

potassium trifluoro(prop-1-en-2-yl)borate

4180-23-8

E-1-(4'-methoxyphenyl)prop-1-ene

Conditions
ConditionsYield
With potassium carbonate; dichloro[1,1'-bis(di-t-butylphosphino)ferrocene]palladium(II) In water; isopropyl alcohol at 120℃; for 0.5h; Inert atmosphere; Microwave irradiation;97%
696-62-8

para-iodoanisole

(E)-phenyl(prop-1-en-1-yl)silane

4180-23-8

E-1-(4'-methoxyphenyl)prop-1-ene

Conditions
ConditionsYield
Stage #1: (E)-phenyl(prop-1-en-1-yl)silane With tetrabutyl ammonium fluoride In tetrahydrofuran for 0.05h; Glovebox; Inert atmosphere; Schlenk technique;
Stage #2: para-iodoanisole With tris-(dibenzylideneacetone)dipalladium(0) In tetrahydrofuran for 10h; Hiyama Coupling; Glovebox; Inert atmosphere; Schlenk technique;		97%
1530-32-1

ethyltriphenylphosphonium bromide

123-11-5

4-methoxy-benzaldehyde

4180-23-8

E-1-(4'-methoxyphenyl)prop-1-ene

Conditions
ConditionsYield
Stage #1: ethyltriphenylphosphonium bromide With n-butyllithium In tetrahydrofuran at -78 - 0℃; Inert atmosphere;
Stage #2: 4-methoxy-benzaldehyde In tetrahydrofuran at -78 - 25℃; for 3.83333h; Wittig reaction; Inert atmosphere;
Stage #3: With dichloro bis(acetonitrile) palladium(II) In chloroform at 25℃; for 72h;		94%

1-phenyl-2-(2-pyridyl)-1,2-disodiumethane

1201-60-1

1-(1,2-dibromopropyl)-4-methoxybenzene

A

2-(1,2,2-triphenylvinyl)pyridine

B

4180-23-8

E-1-(4'-methoxyphenyl)prop-1-ene

Conditions
ConditionsYield
In tetrahydrofuran at 0℃; for 0.166667h;A n/a
B 91%

C60CH3CHCHC6H4OCH3

A

25679-28-1

cis-Anethole

B

99685-96-8, 161105-99-3, 161106-00-9, 111138-12-6, 133318-63-5, 134053-11-5, 134931-35-4, 134931-36-5, 139703-76-7, 145633-27-8, 175414-73-0, 175414-74-1, 175414-75-2, 175519-12-7, 175519-13-8, 175519-14-9, 175519-15-0, 136376-46-0, 144906-37-6, 144906-38-7, 151767-00-9, 152882-97-8, 152882-98-9, 152882-99-0, 153062-34-1, 154171-74-1, 154171-75-2, 154333-99-0, 154334-00-6, 154397-63-4, 154460-59-0, 199456-56-9, 108739-25-9, 120329-57-9, 120329-58-0

fullerene-C60

C

4180-23-8

E-1-(4'-methoxyphenyl)prop-1-ene

Conditions
ConditionsYield
In toluene Mechanism; Product distribution; Ambient temperature; Irradiation;A 10%
B n/a
C 90%
104-46-1

anethole

4180-23-8

E-1-(4'-methoxyphenyl)prop-1-ene

Conditions
ConditionsYield
With dichloro bis(acetonitrile) palladium(II) In dichloromethane at 20℃; for 14h;90%
1201-60-1

1-(1,2-dibromopropyl)-4-methoxybenzene

4180-23-8

E-1-(4'-methoxyphenyl)prop-1-ene

Conditions
ConditionsYield
With 1-phenyl-2-(2-pyridyl)-1,2-disodiumethane In tetrahydrofuran at 0℃; for 10h;90%
676-58-4

methylmagnesium chloride

15197-86-1

1-(2-fluorovinyl)-4-methoxybenzene

4180-23-8

E-1-(4'-methoxyphenyl)prop-1-ene

Conditions
ConditionsYield
With 1,2-bis(diphenylphosphino)ethane nickel(II) chloride In tetrahydrofuran at 20℃; for 2h; Inert atmosphere;89%

trans-Anethole Consensus Reports

Reported in EPA TSCA Inventory.

trans-Anethole Specification

1. Introduction of Trans-Anethole
Trans-Anethole, with the CAS registry number 4180-23-8, is also known as Anisole, p-propenyl-, (E)-. Its EINECS registry number is 224-052-0. This chemical's molecular formula is C10H12O and molecular weight is 148.20168. Its IUPAC name is called 1-methoxy-4-[(E)-prop-1-enyl]benzene. This chemical's classification codes are Drug / Therapeutic Agent; Mutation Data; Pharmaceutic aid [flavor]; Reproductive Effect; Tumor Data. Meanwhile, the product should be sealed and stored in cool and dry place.

2. Properties of Trans-Anethole
Physical properties of trans-Anethole: (1)ACD/LogP: 3.17; (2)ACD/LogD (pH 5.5): 3.17; (3)ACD/LogD (pH 7.4): 3.17; (4)ACD/BCF (pH 5.5): 150.59; (5)ACD/BCF (pH 7.4): 150.59; (6)ACD/KOC (pH 5.5): 1260.3; (7)ACD/KOC (pH 7.4): 1260.3; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 2; (10)Index of Refraction: 1.545; (11)Molar Refractivity: 48.82 cm3; (12)Molar Volume: 154.4 cm3; (13)Surface Tension: 31.8 dyne/cm; (14)Density: 0.959 g/cm3; (15)Flash Point: 88.4 °C; (16)Enthalpy of Vaporization: 45.51 kJ/mol; (17)Boiling Point: 237.5 °C at 760 mmHg; (18)Vapour Pressure: 0.0687 mmHg at 25°C.

3. Structure Descriptors of Trans-Anethole
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC=CC1=CC=C(C=C1)OC
(2)Isomeric SMILES: C/C=C/C1=CC=C(C=C1)OC
(3)InChI: InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3+
(4)InChIKey: RUVINXPYWBROJD-ONEGZZNKSA-N

4. Toxicity of Trans-Anethole

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
guinea pig LD50 oral 2167mg/kg (2167mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) Food and Cosmetics Toxicology. Vol. 2, Pg. 327, 1964.
mouse LD50 intraperitoneal 650mg/kg (650mg/kg)   Therapie. Vol. 22, Pg. 309, 1967.
mouse LD50 oral 3050mg/kg (3050mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: COMA		 Food and Cosmetics Toxicology. Vol. 2, Pg. 327, 1964.
rat LD50 intraperitoneal 900mg/kg (900mg/kg)   Therapie. Vol. 22, Pg. 309, 1967.
rat LD50 oral 2090mg/kg (2090mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: COMA		 Food and Cosmetics Toxicology. Vol. 2, Pg. 327, 1964.

5. Preparation of Trans-Anethole
Trans-Anethole can be prepared by trans-p-Methoxystyrylmethylsulfid and methylmagnesium bromide. This reaction will need catalyst <(C6H5)3P>2NiCl2 and solvents benzene, diethyl ether. The yield is about 60%.

trans-Anethole can be prepared by trans-p-Methoxystyrylmethylsulfid and methylmagnesium bromide

6. Use of Trans-Anethole
Trans-Anethole can be used to produce 3t-(4-methoxy-phenyl)-propenal at temperature of 50 - 60 °C. This reaction will need reagent SeO2.

trans-Anethole can be used to produce 3t-(4-methoxy-phenyl)-propenal

7. Other details of Trans-Anethole
When you are using Trans-Anethole, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. In addition, it may cause sensitisation by skin contact. Whenever you will contact it, please wear suitable protective clothing and gloves.

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