CAS No.4180-23-8,trans-Anethole Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	4180-23-8
Name:	trans-Anethole
Article Data:	158

Formula:	C₁₀H₁₂O
Molecular Weight:	148.205
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-;
EINECS:	224-052-0
Density:	0.959 g/cm³
Melting Point:	20-21 °C(lit.)
Boiling Point:	237.5 °C at 760 mmHg
Flash Point:	88.4 °C
Solubility:	practically insoluble in water
Appearance:	clear colorless to pale yellow liquid
Hazard Symbols:	Xi
Risk Codes:	43
Safety:	36/37
PSA:	9.23000
LogP:	2.72830

Synthetic route

: 140-67-0
Estragole

: 4180-23-8
E-1-(4'-methoxyphenyl)prop-1-ene

Conditions

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

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

...Expand

: 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

Conditions	Yield
In toluene Mechanism; Product distribution; Ambient temperature; Irradiation;	A 10% B n/a C 90%

...Expand

: 104-46-1
anethole

: 4180-23-8
E-1-(4'-methoxyphenyl)prop-1-ene

Conditions

Conditions	Yield
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

Conditions	Yield
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

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

Raw Materials

3179-10-0

104-46-1

94-30-4

943-89-5

84107-47-1

696-62-8

140-67-0

109-77-3

Downstream Products

51410-48-1

105-13-5

532-11-6

130-78-9

Total:149 Page 1 of 4 1 2 3 4 Next>>

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Consensus Reports

Reported in EPA TSCA Inventory.

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.