CAS No.583-03-9,Fenipentol Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	583-03-9
Name:	Fenipentol
Article Data:	184

Formula:	C₁₁H₁₆O
Molecular Weight:	164.247
Synonyms:	Benzylalcohol, a-butyl- (6CI,7CI,8CI);(?à)-1-Phenyl-1-pentanol;(?à)-a-Butylbenzyl alcohol;1-Pentanol, 1-phenyl-;1-Phenyl-1-hydroxy-n-pentane;1-Phenyl-1-hydroxypentane;1-Phenyl-1-pentanol;1-Phenylpentanol;Fenipentol;NSC 8478;Pancoral;Ph BC;Phenylbutylcarbinol;a-Butylbenzenemethanol;a-Butylbenzyl alcohol;
EINECS:	209-493-9
Density:	0,96 g/cm³
Melting Point:	<25 °C
Boiling Point:	245.2 °C at 760 mmHg
Flash Point:	110.7 °C
Safety:	24/25
PSA:	20.23000
LogP:	2.91020

Synthetic route

: 109-72-8, 29786-93-4
n-butyllithium

: 100-52-7
benzaldehyde

: 583-03-9
1-Phenyl-1-pentanol

Conditions

Conditions	Yield
In tetrahydrofuran; hexane at -78 - 20℃;	100%
Stage #1: n-butyllithium With mischmetall tribromide In tetrahydrofuran; hexane at -78℃; for 1h; Stage #2: benzaldehyde In tetrahydrofuran; hexane at -78℃; for 3h; Imamoto reaction;	98%
In hexane at -78 - 20℃; for 1.16667h;	95%

: 1009-14-9
phenyl butyl ketone

: 583-03-9
1-Phenyl-1-pentanol

Conditions

Conditions	Yield
With C28H35ClCoN5(1+)*Cl(1-); potassium tert-butylate; hydrogen In tetrahydrofuran at 20℃; under 22502.3 Torr; for 16h; Autoclave;	99%
With (4-NHCpr)Triaz(NHPiPr2)2Mn(CO)2Br; potassium tert-butylate; hydrogen In toluene at 80℃; under 15001.5 Torr; for 4h; Inert atmosphere; Autoclave;	98%
With sodium tetrahydroborate In methanol at 20℃; for 2h;	96%

: 109-65-9
1-bromo-butane

: 100-52-7
benzaldehyde

: 583-03-9
1-Phenyl-1-pentanol

Conditions

Conditions	Yield
Stage #1: 1-bromo-butane With magnesium; lithium chloride In tetrahydrofuran at 50℃; for 0.125h; Flow reactor; Stage #2: benzaldehyde In tetrahydrofuran at 20℃; for 0.333333h; Flow reactor;	98%
Stage #1: 1-bromo-butane With magnesium; ethylene dibromide In 2-methyltetrahydrofuran at 20℃; Inert atmosphere; Stage #2: benzaldehyde In 2-methyltetrahydrofuran at 0 - 20℃; for 1.25h; Grignard reaction; Inert atmosphere; chemoselective reaction;	86%
With magnesium 1) Et2O, 40 deg C, 1h, 2) 35 deg C, 1h; Multistep reaction;

: 64346-32-3
triethyl-butyl plumbane

: 100-52-7
benzaldehyde

A: 93-54-9
1-Phenyl-1-propanol

B: 583-03-9
1-Phenyl-1-pentanol

Conditions

Conditions	Yield
With titanium tetrachloride In dichloromethane at -78 - -30℃;	A 98% B 1.7%

...Expand

: 80735-94-0
1-Phenyl-3-buten-1-ol

: 917-54-4
methyllithium

: 583-03-9
1-Phenyl-1-pentanol

Conditions

Conditions	Yield
With cerium(III) chloride; lithium hydride In tetrahydrofuran at -78℃; for 72h;	94%

: 4333-56-6
cyclopropyl bromide

: 100-52-7
benzaldehyde

: tri-n-butyllithium magnesate complex

A: 583-03-9
1-Phenyl-1-pentanol

B: 1007-03-0
1-phenyl-1-cyclopropylmethanol

Conditions

Conditions	Yield
Stage #1: cyclopropyl bromide; tri-n-butyllithium magnesate complex In tetrahydrofuran; hexane at 0℃; for 0.5h; Stage #2: benzaldehyde In tetrahydrofuran; hexane at -78 - -60℃;	A n/a B 91%

...Expand

: 109-72-8, 29786-93-4
n-butyllithium

: 410097-82-4
1-[(tert-butyl-dimethyl-silanyloxy)-phenyl-methyl]-1H-imidazole

: 583-03-9
1-Phenyl-1-pentanol

Conditions

Conditions	Yield
In tetrahydrofuran at -78℃; for 0.166667h;	90%

: 122-56-5
tributyl borane

: 100-52-7
benzaldehyde

: 583-03-9
1-Phenyl-1-pentanol

Conditions

Conditions	Yield
With tri-tert-butyl phosphine; bis(1,5-cyclooctadiene)nickel (0) In tetrahydrofuran; water at 20℃; for 20h; Product distribution; Further Variations:; Solvents; amount of water; with additive;	90%
With bis(1,5-cyclooctadiene)nickel (0); tri-tert-butyl phosphine; caesium carbonate In tetrahydrofuran; hexane; toluene at 20℃; for 24h;	86%

: 109-72-8, 29786-93-4
n-butyllithium

: 166820-36-6
1-(Benzyloxy)-5-(trimethylsilyl)pyrazole

A: 583-03-9
1-Phenyl-1-pentanol

B: 3(5)-trimethylsilylpyrazole

Conditions

Conditions	Yield
With N,N,N,N,-tetramethylethylenediamine In tetrahydrofuran; hexane at -78℃; for 0.166667h; Elimination; addition;	A 88% B 84%

...Expand

: 936-51-6
2-phenyl-1,3-dioxolane

: 24406-16-4
lithium di-n-butylcuprate

: 583-03-9
1-Phenyl-1-pentanol

Conditions

Conditions	Yield
Stage #1: 2-phenyl-1,3-dioxolane With sodium dodecyl-sulfate; toluene-4-sulfonic acid In tetrahydrofuran; water at 25℃; for 3.5h; Stage #2: lithium di-n-butylcuprate In diethyl ether; hexane at 25℃; for 12h; Further stages.;	87%
Stage #1: 2-phenyl-1,3-dioxolane With water; sodium dodecyl-sulfate; toluene-4-sulfonic acid In tetrahydrofuran at 25℃; for 3.5h; Inert atmosphere; polydimethylsiloxane (PDMS) thimble; Stage #2: lithium di-n-butylcuprate In hexanes; diethyl ether for 12h; Stage #3: With water In hexanes; diethyl ether	87%

Total:32 Page 1 of 1 1

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Consensus Reports

Reported in EPA TSCA Inventory.

Specification

The Fenipentol is an organic compound with the formula C₁₁H₁₆O. The IUPAC name of this chemical is 1-phenylpentan-1-ol. With the CAS registry number 583-03-9, it is also named as a-Butylbenzenemethanol. The product's classification codes are Cholagogues and Choleretics; Drug / Therapeutic Agent; Gastrointestinal Agents; Reproductive Effect. Besides, it should be stored in a closed cool dry place. When you are using it, avoid contact with skin and eyes.

Physical properties about Fenipentol are: (1)ACD/LogP: 2.98; (2)ACD/LogD (pH 5.5): 2.98; (3)ACD/LogD (pH 7.4): 2.98; (4)ACD/BCF (pH 5.5): 107.59; (5)ACD/BCF (pH 7.4): 107.59; (6)ACD/KOC (pH 5.5): 990.74; (7)ACD/KOC (pH 7.4): 990.74; (8)#H bond acceptors: 1; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 5; (11)Polar Surface Area: 9.23 Å²; (12)Index of Refraction: 1.514; (13)Molar Refractivity: 51.23 cm³; (14)Molar Volume: 170 cm³; (15)Polarizability: 20.31×10^-24cm³; (16)Surface Tension: 36.7 dyne/cm; (17)Density: 0.965 g/cm³; (18)Flash Point: 110.7 °C; (19)Enthalpy of Vaporization: 50.96 kJ/mol; (20)Boiling Point: 245.2 °C at 760 mmHg; (21)Vapour Pressure: 0.0156 mmHg at 25°C.

Preparation: this chemical can be prepared by 1-phenyl-pentan-1-one. This reaction will need reagent NaBH₄.

Uses of Fenipentol: it can be used to produce (1-bromo-pentyl)-benzene. It will need reagent SOBr₂ and solvent toluene, various solvent(s) with reaction time of 6 hours. The yield is about 99%.

You can still convert the following datas into molecular structure:
(1)SMILES: OC(c1ccccc1)CCCC
(2)InChI: InChI=1/C11H16O/c1-2-3-9-11(12)10-7-5-4-6-8-10/h4-8,11-12H,2-3,9H2,1H3
(3)InChIKey: OVGORFFCBUIFIA-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C11H16O/c1-2-3-9-11(12)10-7-5-4-6-8-10/h4-8,11-12H,2-3,9H2,1H3
(5)Std. InChIKey: OVGORFFCBUIFIA-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Source
mouse	LD50	intraperitoneal	188mg/kg (188mg/kg)	Drugs in Japan Vol. 6, Pg. 657, 1982.
mouse	LD50	oral	2900mg/kg (2900mg/kg)	Osaka Shiritsu Daigaku Igaku Zasshi. Journal of the Osaka City Medical Center. Vol. 14, Pg. 261, 1965.
mouse	LD50	subcutaneous	3153mg/kg (3153mg/kg)	Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 4, Pg. 90, 1973.
rat	LD50	intraperitoneal	256mg/kg (256mg/kg)	Drugs in Japan Vol. 6, Pg. 657, 1982.
rat	LD50	oral	5432mg/kg (5432mg/kg)	Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 4, Pg. 90, 1973.
rat	LD50	subcutaneous	6930mg/kg (6930mg/kg)	Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 4, Pg. 90, 1973.