CAS No.104-45-0,4-N-PROPYLANISOLE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	104-45-0
Name:	4-N-PROPYLANISOLE
Article Data:	125

Formula:	C10H14 O
Molecular Weight:	150.221
Synonyms:	Anisole,p-propyl- (6CI,7CI,8CI); 1-Methoxy-4-propylbenzene; 4-Methoxy-1-propylbenzene;4-Propylanisole; 4-n-Propylanisole; Dihydroanethole; Methyl p-propylphenylether; NSC 37996; p-Propylanisole; p-Propylphenol methyl ether
EINECS:	203-203-4
Density:	0.941 g/mL at 25 °C(lit.)
Melting Point:	45-46 °C
Boiling Point:	215 °C(lit.)
Flash Point:	194 °F
Hazard Symbols:	N
Risk Codes:	51/53
Safety:	Mildly toxic by ingestion. Mutation data reported. Combustible liquid. When heated to decomposition it emits acrid smoke and irritating fumes.
PSA:	9.23000
LogP:	2.64770

Synthetic route

: 140-67-0
Estragole

: 104-45-0
4-n-propylanisole

Conditions

Conditions	Yield
With hydrogen; sodium triethylborohydride In tetrahydrofuran at 23℃; under 30003 Torr; for 96h; Reagent/catalyst; Autoclave;	100%
With hydrogen; sodium triethylborohydride In tetrahydrofuran at 23℃; under 30402 Torr; for 18h; Catalytic behavior; Reagent/catalyst; Glovebox; Inert atmosphere;	100%
With borane-ammonia complex; Pd(SIPr)(PCy3) In isopropyl alcohol at 50℃; for 16h; Inert atmosphere; Glovebox;	99%

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

: 104-45-0
4-n-propylanisole

Conditions

Conditions	Yield
With magnesium; nickel dichloride In water at 20℃; for 12h; Sealed tube; Photolysis; Inert atmosphere;	99%
With oxygen; hydrazine hydrate In propan-1-ol at 120℃; under 15001.5 Torr; for 0.5h;	91%
With oxygen; hydrazine hydrate In propan-1-ol at 120℃; under 15001.5 Torr; for 0.166667h; Flow reactor;	91%

: 104-46-1
anethole

: 104-45-0
4-n-propylanisole

Conditions

Conditions	Yield
With C28H18Co(1-)K(1+)2C4H10O2; hydrogen In toluene at 60℃; under 7500.75 Torr; for 24h; chemoselective reaction;	99%
With sodium hydrogen telluride In ethanol Heating; overnight;	94%
With formic acid; Pd(SIPr)(PCy3) In tetrahydrofuran at 60℃; for 24h; Inert atmosphere;	94%

: 72456-64-5
1-methanesulfonyloxy-3-(4-methoxyphenyl)propane

: 104-45-0
4-n-propylanisole

Conditions

Conditions	Yield
With samarium diiodide; tri-n-butyl-tin hydride; lithium iodide In tetrahydrofuran; N,N,N,N,N,N-hexamethylphosphoric triamide at 20 - 35℃; for 21h; Elimination;	95%

: 5747-23-9
2-phenyl-1,3,2-benzodioxaborole

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

A: 104-45-0
4-n-propylanisole

B: 108-95-2
phenol

Conditions

Conditions	Yield
With oxygen; hydrazine hydrate In acetonitrile at 32℃; under 760.051 Torr; for 5h; Schlenk technique;	A 95% B 91%

...Expand

: 623-12-1
4-chloromethoxybenzene

: 106-94-5
propyl bromide

: 104-45-0
4-n-propylanisole

Conditions

Conditions	Yield
Stage #1: propyl bromide With chloro-trimethyl-silane; diisobutylaluminium hydride; magnesium; 1-Bromo-2-chloroethane In tetrahydrofuran at 40℃; Flow reactor; Stage #2: With 1,3-bis[(2,6-diisopropyl)phenyl]imidazolinium chloride In tetrahydrofuran at 20℃; for 0.166667h; Inert atmosphere; Flow reactor; Stage #3: 4-chloromethoxybenzene With iron(III)-acetylacetonate In tetrahydrofuran at 25℃; for 0.333333h; Inert atmosphere; Flow reactor; Irradiation;	95%

Yield

Stage #1: propyl bromide With chloro-trimethyl-silane; diisobutylaluminium hydride; magnesium; 1-Bromo-2-chloroethane In tetrahydrofuran at 40℃; Flow reactor;
Stage #2: With 1,3-bis[(2,6-diisopropyl)phenyl]imidazolinium chloride In tetrahydrofuran at 20℃; for 0.166667h; Inert atmosphere; Flow reactor;
Stage #3: 4-chloromethoxybenzene With iron(III)-acetylacetonate In tetrahydrofuran at 25℃; for 0.333333h; Inert atmosphere; Flow reactor; Irradiation;

95%

: 93131-74-9
1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid 4-methoxyphenyl ester

: 106-94-5
propyl bromide

: 104-45-0
4-n-propylanisole

Conditions

Conditions	Yield
With tris-(dibenzylideneacetone)dipalladium(0); 5-(dicyclohexylphosphaneyl)-1-(2,6-diisopropoxyphenyl)-1H-pyrazole; magnesium; lithium chloride; zinc(II) chloride In tetrahydrofuran at 25℃; for 24h; Inert atmosphere; Sealed tube; chemoselective reaction;	93%

: 645-56-7
4-n-Propylphenol

: 616-38-6
carbonic acid dimethyl ester

: 104-45-0
4-n-propylanisole

Conditions

Conditions	Yield
With layered double hydroxide - supported L-methionine at 180℃; for 6h; Autoclave; chemoselective reaction;	89%

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

: 927-77-5
n-propylmagnesium bromide

: 104-45-0
4-n-propylanisole

Conditions

Conditions	Yield
With palladium diacetate; zinc dibromide; tri tert-butylphosphoniumtetrafluoroborate In tetrahydrofuran at 20 - 25℃; for 2.5h; Inert atmosphere;	88%

: 140-67-0
Estragole

A: 2077-29-4
(Z)-1-(4-tolyl)-1-propene

B: 2077-30-7
(E)-1-methyl-4-(prop-1-enyl)benzene

C: 104-45-0
4-n-propylanisole

Conditions

Conditions	Yield
With iron(III) chloride; lithium aluminium tetrahydride; hydrogen In tetrahydrofuran at 18℃; under 750.075 Torr; for 24h; Inert atmosphere; Sealed tube;	A n/a B n/a C 84%

...Expand

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Chemistry

IUPAC Name:1-Methoxy-4-propylbenzene
Synonyms: Dihydroanethole ; Fema 2930 ; 4-Propylanisole ; 4-N-Propylanisole ; 1-Methoxy-4-propylbenzene ; Timtec-bb sbb007737 ; P-propyl anisole ; 1-Methoxy-4-propyl-benzen
CAS NO: 104-45-0
Molecular Formula:C₁₀H₁₄O
Molecular Weight: 150.22
Molecular Structure:
EINECS: 203-203-4
FEMA : 2930
Mol File: 104-45-0.mol
Index of Refraction: 1.49
Surface Tension: 29.8 dyne/cm
Density: 0.922 g/cm³
Flash Point: 82.3 °C
Enthalpy of Vaporization: 42.94 kJ/mol
Boiling Point: 211.4 °C at 760 mmHg
Vapour Pressure: 0.266 mmHg at 25°C
Appearance: P-N-Propyl anisole (CAS NO. 104-45-0) is colorless to pale yellow liquid.
Solubility: P-N-Propyl anisole (CAS NO. 104-45-0) is soluble in ethanol, the majority of non-volatile oil and mineral oil, insoluble in glycerin and propylene glycol.

Uses

P-N-Propyl anisole (CAS NO. 104-45-0) is used as spices, mainly for the preparation of beer flavor.

Production

anethole in the nickel catalyst at the 60 ~ 95 ℃ and pressure, formed under the conditions of partial hydrogenation.

Toxicity Data With Reference

1.	sln-dmg-orl 5 mmol/L	FCTOD7 Food and Chemical Toxicology. 21 (1983),707.
2.	orl-rat LD50:4400 mg/kg	TXAPA9 Toxicology and Applied Pharmacology. 6 (1964),378.
3.	orl-mus LD50:7300 mg/kg	FCTXAV Food and Cosmetics Toxicology. 2 (1964),327.

Consensus Reports

Reported in EPA TSCA Inventory.

Safety Profile

Mildly toxic by ingestion. Mutation data reported. Combustible liquid. When heated to decomposition it emits acrid smoke and irritating fumes.
Hazard Codes Dangerous N
Risk Statements 51/53
R51/53:Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment.
Safety Statements 61
S61:Avoid release to the environment. Refer to special instructions / safety data sheets.
WGK Germany 2
RTECS BZ9450000