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Name	p-n-PROPYL ANISOLE	EINECS	203-203-4
CAS No.	104-45-0	Density	0.941 g/mL at 25 °C(lit.)
PSA	9.23000	LogP	2.64770
Solubility	N/A	Melting Point	45-46 °C
Formula	C10H14 O	Boiling Point	215 °C(lit.)
Molecular Weight	150.221	Flash Point	194 °F
Transport Information	N/A	Appearance	N/A
Safety	Mildly toxic by ingestion. Mutation data reported. Combustible liquid. When heated to decomposition it emits acrid smoke and irritating fumes.	Risk Codes	51/53
Molecular Structure		Hazard Symbols	N
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	Article Data	125

p-n-PROPYL ANISOLE 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%

: 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%

p-n-PROPYL ANISOLE Chemical Properties

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.

p-n-PROPYL ANISOLE Uses

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

p-n-PROPYL ANISOLE Production

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

p-n-PROPYL ANISOLE 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.

p-n-PROPYL ANISOLE Consensus Reports

Reported in EPA TSCA Inventory.

p-n-PROPYL ANISOLE 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

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