4-phenyl-2-butanol

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IUPAC name :

4-phenylbutan-2-ol

InChI :

InChI=1/C10H14O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3

InChIKey :

GDWRKZLROIFUML-UHFFFAOYAO

SMILES :

CC(CCC1=CC=CC=C1)O

(EINECS) number :	219-055-9
cas number :	2344-70-9
fema number :	2879
coe number :	85
jecfa number :	815
fl. number :	02.036
molar refractivity :	46.56 ± 0.3 cm3
parachor :	377.5 ± 4.0 cm3
index of refraction :	1.520 ± 0.02
surface tension :	36.9 ± 3.0 dyne/cm
density :	0.980 ± 0.06 g/cm3
polarizability :	18.45 ± 0.5 10-24cm3
xlogp :	2.20
molecular weight :	150.2175600
formula :	C10 H14 O
BioActivity Analysis :	113092

IUPAC name :

(2R)-4-phenylbutan-2-ol

InChI :

InChI=1/C10H14O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3/t9-/m1/s1

InChIKey :

GDWRKZLROIFUML-SECBINFHBL

SMILES :

C[C@H](CCC1=CC=CC=C1)O

cas number :	39516-03-5
molar refractivity :	46.56 ± 0.3 cm3
parachor :	377.5 ± 4.0 cm3
index of refraction :	1.520 ± 0.02
surface tension :	36.9 ± 3.0 dyne/cm
density :	0.980 ± 0.06 g/cm3
polarizability :	18.45 ± 0.5 10-24cm3
xlogp :	2.20
molecular weight :	150.2175600
formula :	C10 H14 O

IUPAC name :

(2S)-4-phenylbutan-2-ol

InChI :

InChI=1/C10H14O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3/t9-/m0/s1

InChIKey :

GDWRKZLROIFUML-VIFPVBQEBI

SMILES :

C[C@@H](CCC1=CC=CC=C1)O

cas number :	22148-86-3
molar refractivity :	46.56 ± 0.3 cm3
parachor :	377.5 ± 4.0 cm3
index of refraction :	1.520 ± 0.02
surface tension :	36.9 ± 3.0 dyne/cm
density :	0.980 ± 0.06 g/cm3
polarizability :	18.45 ± 0.5 10-24cm3
xlogp :	2.20
molecular weight :	150.2175600
formula :	C10 H14 O

export tariff code :

unspecified

fda reg :

unspecified

Suppliers :

Cargill - Alfrebro :

4-PHENYL-2-BUTANOL

natural, Kosher

Sigma-Aldrich-SAFC :

4-Phenyl-2-butanol

≥96.5%

organoleptics :

odor type :

floral

odor strength :

medium

odor description¹ :
at 100.00 %.

floral peony foliage sweet mimosa heliotrope

substantivity :

44 hour(s) at 100.00 %

properties :

appearence :

colorless clear oily liquid

assay :

96.00 - 100.00 %

Food Chemicals Codex Listed :

specific gravity :

0.97700 - 0.98300 @ 25.00 °C.

pounds per gallon - calc. :

8.130 to 8.180

refractive index :

1.51400 - 1.51800 @ 20.00 °C.

boiling point :

123.00 - 124.00 °C. @ 15.00 mm Hg

boiling point :

239.00 - 240.00 °C. @ 760.00 mm Hg

logp :

2.48

safety :

Oral Toxicity(LD50) :

Not determined

Dermal Toxicity(LD50) :

Not determined

Maximised Survey-derived Daily Intakes (MSDI-EU) :

1.20 (μg/capita/day)

Maximised Survey-derived Daily Intakes (MSDI-USA) :

0.30 (μg/capita/day)

flash point ( Deg. F. ) :

231.00 °F. TCC ( 110.56 °C. )

recommendation for 4-phenyl-2-butanol usage levels up to :

8.0000 % in the fragrance concentrate.

recommendation for 4-phenyl-2-butanol usage levels up to :

15.0000 ppm in the flavor.

safety links :

(EINECS) number :

chemidplus :

epa-srs :

dtp/nci :

chemidplus :

epa-srs :

chemidplus :

epa-srs :

other :

references :

jecfa number :

815

fl. number :

02.036

pubchem :

197571

NIST Chemistry WebBook :

674545296

pubchem :

594029

pubchem :

43596674

reference :

Luebke, William tgsc, (2007)¹

synonyms :
2-	hydroxy-4-phenyl butane
	methyl 2-phenyl ethyl carbinol
alpha-	methyl benzene propanol
	methyl phenethyl carbinol
	methyl phenyl ethyl carbinol
	phenethyl methyl carbinol
4-	phenyl butan-2-ol
	phenyl ethyl methyl carbinol
4-	phenyl-2-butanol
1-	phenyl-3-butanol
soluble in :
	alcohol
insoluble in :
	water
(odor and/or flavor) blends with :
	acetophenone
	amyl benzoate
(E)-	anethol
para-	anisaldehyde
para-	anisaldehyde / methyl anthranilate schiff's base
	anisyl propanal / methyl anthranilate schiff's base
alpha-	butyl cinnamaldehyde
	cinnamyl formate
	citronellyl acetate
	citronellyl propionate
para-	cresyl propionaldehyde
	cumin carbinol
homo	cuminic aldehyde
3-	decanone
2-	decen-1-al
2',4'-	dimethyl acetophenone
	dimethyl benzyl carbinol
	dimethyl benzyl carbinyl butyrate
6,8-	dimethyl-2-nonanol
	ethyl methyl-para-tolyl glycidate
	floral butanal
	galbanum resinoid
	geranium oil
	geranyl acetone
	geranyl isobutyrate
	grapefruit pentanol
	heliotrope absolute
	heliotropin
	heliotropyl acetone
	heptyl phenyl acetate
(Z)-3-	hexen-1-ol
(Z)-3-	hexen-1-yl salicylate
alpha-	hexyl cinnamaldehyde
alpha-	hexyl cinnamaldehyde dimethyl acetal
	hexyl heptanoate
	hexyl phenyl acetate
	hyacinth absolute
	hyacinth butanal
4'-	hydroxyacetophenone
	ivy dioxolane
	ivy leaf absolute
	jasmin cyclopentanol
	jonquil absolute
	methyl acetophenone
para-	methyl hydratropaldehyde
	methyl octine carbonate
5-	methyl-5-hexen-2-one
	mimosa absolute
	mimosa heptanal
	mistletoe absolute
	muguet undecadienal
	neroli oil
	nerolidol
2-	nonyn-1-al dimethyl acetal
	octanal dimethyl acetal
	orange leaf absolute
	papaya isobutyrate
	peony alcohol
	phenethyl cinnamate
	phenethyl isopropyl ether
	phenyl acetaldehyde dimethyl acetal
3-	phenyl propionaldehyde
2-	phenyl propionaldehyde ethylene glycol acetal
(R)-2-	phenyl propyl alcohol
3-	phenyl propyl propionate
	prenyl acetate
	rose butanoate
	rose petal acetate
	styralyl formate
	sweet pea absolute
	tricyclodecenyl acetate
	vanillyl acetate
(odor and/or flavor) used in :
	floral
	peony
	rose
natural occurrence in :
	not found in nature

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