CAS No.104-46-1,Anethole Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	104-46-1
Name:	Anethole
Article Data:	69

Formula:	C₁₀H₁₂O
Molecular Weight:	148.205
Synonyms:	Anise camphor;Isoestragole;NSC 4018;Nauli gum;Oil of aniseed;p-1-Propenylanisole;p-Anethole;p-Methoxy-b-methylstyrene;p-Propenylanisole;p-Propenylphenyl methyl ether;Anisole,p-propenyl- (8CI);Benzene, 1-methoxy-4-(1-propenyl)- (9CI);1-Methoxy-4-(1-propenyl)benzene;1-Methoxy-4-propenylbenzene;1-Propene,1-(4-methoxyphenyl)-;4-(1-Propenyl)anisole;4-Methoxy-1-propenylbenzene;4-Methoxypropenylbenzene;4-Propenylanisole;Anethol;
EINECS:	203-205-5
Density:	0.988 g/mL at 25 °C(lit.)
Melting Point:	20-21 °C(lit.)
Boiling Point:	237.5 °C at 760 mmHg
Flash Point:	88.4 °C
Appearance:	Colourless,clear, liquid
Hazard Symbols:	Xi
Risk Codes:	43
Safety:	36/37
PSA:	9.23000
LogP:	2.72830

Synthetic route

: 863775-00-2
4-[(Z)-2-dodecylthioethenyl]anisole

: 75-16-1
methylmagnesium bromide

: 104-46-1
anethole

Conditions

Conditions	Yield
With bis(triphenylphosphine)nickel(II) chloride In diethyl ether for 12h; Heating;	90%

: C16H22N2O

A: 5519-42-6
3,4,5-Trimethylpyrazole

B: 104-46-1
anethole

Conditions

Conditions	Yield
With organo lithium reagent In hexane at 20℃; for 24h;	A 80% B 86%

: 590-14-7
1-bromo-1-propene

: 699-19-4
4-methoxyphenylmagnesium chloride

: 104-46-1
anethole

Conditions

Conditions	Yield
With 1-methyl-pyrrolidin-2-one; cobalt acetylacetonate In tetrahydrofuran at 15 - 20℃; for 0.25h;	80%

: 928-55-2
ethyl 1-propenyl ether

: 13139-86-1
4-methoxyphenyl magnesium bromide

: 104-46-1
anethole

Conditions

Conditions	Yield
With C68H72Cl2N6NiP2 In tetrahydrofuran at 50℃; for 12h; Inert atmosphere;	77%

: 7547-96-8, 7547-97-9, 88982-39-2, 6336-44-3
1-propenylboronic acid

: 623-12-1
4-chloromethoxybenzene

: 104-46-1
anethole

Conditions

Conditions	Yield
With tris(dibenzylideneacetone)dipalladium (0); caesium carbonate In 1,4-dioxane for 24h; Suzuki-Miyaura cross-coupling; Heating;	58%

: 74568-53-9
(E)-methyl 3-(3-bromo-4-hydroxyphenyl)acrylate

A: 140-67-0
Estragole

B: 74568-54-0
trans-2-bromo-4-(3-hydroxypropen-1-yl)phenol

C: 104-46-1
anethole

Conditions

Conditions	Yield
With aluminium hydride In diethyl ether for 1h; Ambient temperature; Yields of byproduct given;	A n/a B 48% C n/a

...Expand

: 24393-56-4, 51507-22-3, 1929-30-2
ethyl p-methoxycinnamate

A: 140-67-0
Estragole

B: 53484-50-7, 17581-85-0
p-methoxycinnamyl alcohol

C: 104-46-1
anethole

Conditions

Conditions	Yield
With aluminium hydride In diethyl ether for 0.5h; Ambient temperature; Yields of byproduct given;	A n/a B 47% C n/a

...Expand

: carbonic acid 1-(4-methoxy-phenyl)-allyl ester methyl ester

: 104-46-1
anethole

Conditions

Conditions	Yield
Stage #1: carbonic acid 1-(4-methoxy-phenyl)-allyl ester methyl ester With bis(1,5-cyclooctadiene)diiridium(I) dichloride; dibenzyl ether; N-isopropylidene-N’-2-nitrobenzenesulfonyl hydrazine In acetonitrile for 18h; Sealed tube; Inert atmosphere; Glovebox; Stage #2: With acetic acid In tetrahydrofuran; 2,2,2-trifluoroethanol; water for 2h; Sealed tube; Inert atmosphere; Glovebox; regioselective reaction;	45%

Yield

Stage #1: carbonic acid 1-(4-methoxy-phenyl)-allyl ester methyl ester With bis(1,5-cyclooctadiene)diiridium(I) dichloride; dibenzyl ether; N-isopropylidene-N’-2-nitrobenzenesulfonyl hydrazine In acetonitrile for 18h; Sealed tube; Inert atmosphere; Glovebox;
Stage #2: With acetic acid In tetrahydrofuran; 2,2,2-trifluoroethanol; water for 2h; Sealed tube; Inert atmosphere; Glovebox; regioselective reaction;

45%

: 104-92-7
1-bromo-4-methoxy-benzene

: 590-14-7
1-bromo-1-propene

: 104-46-1
anethole

Conditions

Conditions	Yield
With (2,2'-bipyridine)nickel(II) dibromide; tetrabutylammonium tetrafluoroborate In N,N-dimethyl-formamide at 70℃; i = 250 mA, nickel-sponge cathode;	44%

: 140-67-0
Estragole

A: 87797-12-4
1-methoxy-4-(4-(p-methoxyphenyl)but-3-enyl)benzene

B: 4705-34-4
4,4'-dimethoxystilbene

C: 34414-53-4
1,3-bis(4-methoxyphenyl)prop-1-ene

D: 104-46-1
anethole

E: 1,4-bis(4-methoxyphenyl)but-2-ene

Conditions

Conditions	Yield
With tricyclohexylphosphine[1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-2-ylidine][benzylidene]ruthenium(II) dichloride In toluene at 40℃; Inert atmosphere; Schlenk technique;	A n/a B n/a C n/a D n/a E 41%

...Expand

Raw Materials

75-07-0

699-19-4

123-11-5

Downstream Products

140-67-0

122-84-9

89-41-8

645-56-7

532-11-6

832-01-9

10429-47-7

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Chemistry

The Molecular formula of p-PROPENYLANISOLE(104-46-1):C₁₀H₁₂O
The Molecular Weight of p-PROPENYLANISOLE(104-46-1):148.2
The Molecular Structure of p-PROPENYLANISOLE(104-46-1) is:
Melting point:20-21 ^°C(lit.)
Boiling point:237.5 ^°C at 760 mmHg
Flash point:88.4 ^°C
Solubility in water:slightly water soluble .
Index of Refraction:1.545
Molar Refractivity:48.82 cm³
Molar Volume:154.4 cm³
Polarizability:19.35 10^-24cm³Surface Tension:31.8 dyne/cm
Enthalpy of Vaporization:45.51 kJ/mol
Vapour Pressure:0.0687 mmHg at 25^°C
Appearance:white crystals or a liquid
IUPAC Name:1-methoxy-4-[(E)-prop-1-enyl]benzene
Synonyms:P-METHOXYPROPENYLBENZENE;P-PROPENYLPHENYL METHYL ETHER;TRANS-1-METHOXY-4-(1-PROPENYL)BENZENE;TRANS-P-METHOXYPROPENYLBENZENE;TRANS-P-PROPENYLANISOLE;FEMA 2086;(E)-1-METHOXY-4-(1-PROPENYL)BENZENE;PARA METHOXY ALPHA PHENYL PROPENE

Uses

It used as a toothpaste flavor, spice, also used for food, medicine, etc.

Toxicity Data With Reference

1.	orl-rat LD50:2090 mg/kg	FCTXAV Food and Cosmetics Toxicology. 2 (1964),327.
2.	orl-mus LD50:3050 mg/kg	FCTXAV Food and Cosmetics Toxicology. 2 (1964),327.
3.	orl-gpg LD50:2160 mg/kg	FCTXAV Food and Cosmetics Toxicology. 2 (1964),327.
4.	orl-bwd LD50:316 mg/kg	AECTCV Archives of Environmental Contamination and Toxicology. 12 (1983),355.

Consensus Reports

Reported in EPA TSCA Inventory.

Safety Profile

Poison by ingestion. Questionable carcinogen with experimental tumorigenic data. Combustible liquid. When heated to decomposition it emits acrid smoke and irritating fumes. See also ETHERS.