4-(para-tolyl)-2-butanone
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IUPAC name :4-(4-methylphenyl)butan-2-one
InChI :InChI=1/C11H14O/c1-9-3-6-11(7-4-9)8-5-10(2)12/h3-4,6-7H,5,8H2,1-2H3
InChIKey :BUIRDOGDCJQFDA-UHFFFAOYAG
SMILES :CC1=CC=C(C=C1)CCC(=O)C
cas number :7774-79-0
fema number :3074
coe number :160
jecfa number :817
fl. number :07.026
molar refractivity :49.92 ± 0.3 cm3
parachor :406.1 ± 4.0 cm3
index of refraction :1.503 ± 0.02
surface tension :33.6 ± 3.0 dyne/cm
density :0.961 ± 0.06 g/cm3
polarizability :19.79 ± 0.5 10-24cm3
XlogP : 2.30
molecular weight : 162.2282600 (IUPAC)
formula :C11 H14 O
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :172.515
Suppliers :
Need This Molecule?:You can contact the Chemical Sources Association and ask the Sourceress.
organoleptics :
odor type :fruity
odor strength :high ,
recommend smelling in a 1.00 % solution or less
odor description:
at 1.00 % in dipropylene glycol.  		very sweet fruity floral raspberry plum gardenia
taste description:
intense sweet deep fruit
properties :
appearence :colorless clear oily liquid
assay : 96.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.98100 to 0.98800 @ 25.00 °C.
pounds per gallon - calc. : 8.163 to 8.221
refractive index :1.50300 to 1.50800 @ 20.00 °C.
boiling point : 243.00 to 244.00 °C. @ 760.00 mm Hg
flash point : 221.00  °F.  TCC  ( 105.00 °C. )
logP (o/w) : 2.13
safety :
Oral Toxicity(LD50) : 
  Not determined
Dermal Toxicity(LD50) : 
  Not determined
Inhalation Toxicity(LC50) : 
  Not determined
 
safety in use :
Category :flavor and fragrance agents
Maximised Survey-derived Daily Intakes (MSDI-EU) :0.012 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA) :0.40 (μg/capita/day)
 
recommendation for 4-(para-tolyl)-2-butanone fragrance usage levels up to :
  1.0000 % in the fragrance concentrate.
recommendation for 4-(para-tolyl)-2-butanone flavor usage levels up to :
  6.0000 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
 
 
 
 
4-(4-methylphenyl)butan-2-one
chemidplus :007774790
EPA Substance Registry Services :7774-79-0
references :
 
4-(4-methylphenyl)butan-2-one
fl. number :07.026
jecfa number :817
pubchem :204188
other :
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
para-methyl benzyl acetone
4-(4-methyl phenyl)-2-butanone
4-(4-methylphenyl)butan-2-one
4-(para-tolyl) butan-2-one
4-(4-tolyl)-2-butanone
soluble in :
 alcohol
 water, very slightly
insoluble in :
 water
potential blenders :    note
 acetal 318FR
1-acetyl cyclohexyl acetateFL
isoamyl 3-(2-furan) propionateFL/FR
isoamyl 3-methyl thiopropionateFL
 amyl angelateFL
isoamyl angelateFL/FR
alpha-amyl cinnamaldehydeFL/FR
isoamyl formateFL/FR
isoamyl propionateFL/FR
para-anisyl acetateFL/FR
para-anisyl butyrateFL/FR
para-anisyl formateFL/FR
 apple crotonateFR
 apricot isobutyrateFR
 benzaldehyde / methyl anthranilate schiff's baseFR
 benzyl acetateFL/FR
 benzyl acetoacetateFL/FR
 benzyl cinnamateFL/FR
 benzyl formateFL/FR
3-benzyl-4-heptanoneFL/FR
 berry hexanoateFR
 buchu mercaptanFL/FR
 butyl anthranilateFL/FR
isobutyl anthranilateFL/FR
 butyl formateFL/FR
isobutyl furyl propionateFL/FR
2-butyl thiopheneFL
 butyl undecylenateFL/FR
 cassis pentanoneFL/FR
 chamomile isobutyrateFR
 chamomile propionateFR
 chamomile valerateFR
 cinnamyl formateFL/FR
 citronellyl acetateFL/FR
 citronellyl butyrateFL/FR
 citronellyl formateFL/FR
 citronellyl hexanoateFL/FR
 citronellyl isobutyrateFL/FR
 citronellyl propionateFL/FR
(E)-citronellyl tiglateFL/FR
 clary propyl acetateFR
beta-damascenoneFL/FR
(E)-beta-damasconeFL/FR
(Z)-beta-damasconeFL/FR
beta-damasconeFL/FR
2-decalinyl acetateFR
2,4-difurfuryl furanFL
 dihydrojasmoneFL/FR
 dimethyl benzyl carbinyl acetateFL/FR
 dimethyl benzyl carbinyl butyrateFL/FR
alpha,alpha-dimethyl benzyl isobutyrateFL/FR
S-(2,5-dimethyl-3-furyl) ethane thioateFL
(E+Z)-4,8-dimethyl-3,7-nonadien-2-oneFL
 eriocephalus punctulatus oil 
 ethyl (E,Z)-2,4-decadienoateFL/FR
 ethyl 2-furoateFL
 ethyl 3-octenoateFL
 ethyl 4-phenyl butyrateFL/FR
 ethyl cinnamateFL/FR
 ethyl levulinateFL/FR
4-ethyl octanoic acidFL/FR
 ethyl ortho-anisateFL/FR
 frangipani absolute pinkFR
 gardenia absoluteFR
 gardenia decaloneFR
 geraniolFL/FR
 geranyl methyl tiglate 
 green methanoindeneFR
 guaiyl butyrateFR
 heptanal dimethyl acetalFL/FR
2-heptanolFL/FR
 heptyl formateFL/FR
 heptyl isobutyrateFL/FR
2-hexen-1-alFL
(Z)-3-hexen-1-yl isovalerateFL/FR
 hexoxyacetaldehyde dimethyl acetalFR
 hexyl formateFL/FR
2-hexyl-4-acetoxytetrahydrofuranFL
 hyacinth etherFR
 maltyl isobutyrateFL/FR
 menthadienyl formateFR
3-mercaptohexyl acetateFL
 methoxymelonalFR
 methyl (Z)-3-hexenoateFL/FR
 methyl 2-(methyl thio) butyrateFL
 methyl 4-phenyl butyrateFL
 methyl alpha-iononeFL/FR
 methyl benzyl acetate (mixed ortho-,meta-,para-)FL/FR
 methyl cyclogeranateFR
 methyl decanoateFL/FR
 methyl formateFL
alpha-isomethyl ionone (90% min.)FL/FR
 methyl ionyl acetateFL/FR
 methyl isobutyrateFL/FR
 methyl thiomethyl butyrateFL
(E)-7-methyl-3-octen-2-oneFL
3-nonanon-1-yl acetateFL/FR
2-octen-4-oneFL/FR
 orris root concreteFL/FR
 passiflora acetateFL/FR
1-penten-3-olFL/FR
 petitgrain lemon oilFL/FR
 petitgrain mandarin oilFL/FR
 phenethyl acetateFL/FR
 phenethyl isobutyrateFL/FR
 phenethyl isovalerateFL/FR
 phenyl glycol diacetateFR
1-phenyl propyl butyrateFL/FR
2-phenyl propyl isobutyrateFL/FR
3-phenyl propyl isovalerateFL/FR
4-phenyl-3-buten-2-olFL/FR
2-phenyl-4-pentenalFL
 plum crotonateFR
isopropyl benzoateFL/FR
 propyl isobutyrateFL/FR
 propyl salicylateFR
 prune glycidateFR
 raspberry ketone methyl etherFL/FR
 rhubarb pyranFR
 rose undeceneFR
 terpinyl valerateFL/FR
 tetrahydroionyl acetateFR
4-(para-tolyl)-2-butanoneFL/FR
 tropical 3-thiobutyrateFL/FR
 tropical indeneFR
 tropical iononeFL/FR
 tropical thiazoleFL/FR
 viridiflorolFL/FR
potential uses :
 fruit
 gardenia
 plum
 raspberry
natural occurrence in :    note
 not found in nature  

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