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
cas number :2344-70-9
(EINECS) number :219-055-9
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
NMR Predictor :Predict
 
 
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
NMR Predictor :Predict
 
 
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
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :172.515
Suppliers :
Cargill - Alfrebro :4-PHENYL-2-BUTANOL
natural, Kosher
Penta :4-phenyl-2-butanol
Sigma-Aldrich-SAFC :4-Phenyl-2-butanol
≥96.5%
organoleptics :
odor type :floral
odor strength :medium
odor description :¹
at 100.00 %.  		floral peony foliage sweet mimosa heliotrope
odor sample from :Sigma-Aldrich Inc.
substantivity :44 hour(s) at 100.00 %
properties :
appearence :colorless clear oily liquid
assay : 97.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.97700 to 0.98300 @ 25.00 °C.
pounds per gallon - calc. : 8.130 to 8.180
refractive index :1.51400 to 1.51800 @ 20.00 °C.
boiling point : 123.00 to 124.00 °C. @ 15.00 mm Hg
boiling point : 239.00 to 240.00 °C. @ 760.00 mm Hg
flash point : 231.00  °F.  TCC  ( 110.56 °C. )
logP (o/w) : 2.48
safety :
most important hazard(s) :None - None found.
  S 02 - Keep out of the reach of children.
S 24/25 - Avoid contact with skin and eyes.
Oral Toxicity(LD50) :
  Not determined
Dermal Toxicity(LD50) :
  Not determined
Inhalation Toxicity(LC50) :
  Not determined
 
safety in use :
Maximised Survey-derived Daily Intakes (MSDI-EU) :1.20 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA) :0.30 (μg/capita/day)
 
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 references :
European Food Safety Athority(efsa) :Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...
EPI System :view
Canada Domestic Sub. List :Yes
 
WGK Germany :3
 
 
 
 4-phenylbutan-2-ol
(EINECS) number :219-055-9
chemidplus :002344709
EPA Substance Registry Services :2344-70-9
dtp/nci :69076
 
 
 (2R)-4-phenylbutan-2-ol
chemidplus :39516-03-5
EPA Substance Registry Services :39516-03-5
 
 
 (2S)-4-phenylbutan-2-ol
chemidplus :22148-86-3
EPA Substance Registry Services :22148-86-3
references :
 4-phenylbutan-2-ol
fl. number :02.036
jecfa number :815
NIST Chemistry WebBook :674545296
pubchem :197571
 (2R)-4-phenylbutan-2-ol
pubchem :594029
 (2S)-4-phenylbutan-2-ol
pubchem :43596674
other :
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
1-phenyl-3-butanol
4-phenylbutan-2-ol
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
homocuminic 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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