3-benzyl-4-heptanone
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IUPAC name :3-benzylheptan-4-one
InChI :InChI=1/C14H20O/c1-3-8-14(15)13(4-2)11-12-9-6-5-7-10-12/h5-7,9-10,13H,3-4,8,11H2,1-2H3
InChIKey :CGTCWTIGDNJZOX-UHFFFAOYAQ
SMILES :CCCC(=O)C(CC)CC1=CC=CC=C1
cas number :7492-37-7
(EINECS) number :231-317-4
beilstein number :2262221
fema number :2146
coe number :2140
jecfa number :830
fl. number :07.070
molar refractivity :63.58 ± 0.3 cm3
parachor :525.0 ± 4.0 cm3
index of refraction :1.493 ± 0.02
surface tension :33.1 ± 3.0 dyne/cm
density :0.933 ± 0.06 g/cm3
polarizability :25.20 ± 0.5 10-24cm3
XlogP : 3.60
XlogP3-AA : 3.60
molecular weight : 204.3080000 (IUPAC)
formula :C14 H20 O
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :172.515

Suppliers :
Cargill - Alfrebro :3-BENZYL-4-HEPTANONE
Kosher
Nanjing :3-benzyl-4-heptanone
Penta :3-benzyl-4-heptanone

organoleptics :
odor type :fruity
odor strength :medium
odor description :
at 100.00 %.  
fruity berry woody herbal mint plum

properties :
appearence :colorless to pale yellow clear oily liquid
assay : 99.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.93100 to 0.93700 @ 25.00 °C.
pounds per gallon - calc. : 7.747 to 7.797
refractive index :1.49000 to 1.49500 @ 20.00 °C.
boiling point : 158.00 to 160.00 °C. @ 10.00 mm Hg
flash point :not determined
logP (o/w) : 3.61

safety :
Oral Toxicity(LD50) :
  Gavage-Rat   [sex: M,F]  4400.00  mg/kg
(Burdock & Ford, 1990d)

Gavage-Rat   [sex: M,F]  4441.00  mg/kg
(Reagan & Becci, 1984c)

Dermal Toxicity(LD50) :
  Not determined
Inhalation Toxicity(LC50) :
  Not determined
 

safety in use :
Maximised Survey-derived Daily Intakes (MSDI-EU) :ND (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA) :1.00 (μg/capita/day)
 
recommendation for 3-benzyl-4-heptanone usage levels up to :
  2.0000 % in the fragrance concentrate.
recommendation for 3-benzyl-4-heptanone usage levels up to :
  50.0000 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
EPA Chem. Sub. Inventory : Yes
 
 
 
 3-benzylheptan-4-one
(EINECS) number :231-317-4
chemidplus :007492377
EPA Substance Registry Services :7492-37-7

references :
 3-benzylheptan-4-one
fl. number :07.070
jecfa number :830
pubchem :204165

other :
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
 benzyl dipropyl ketone
1-benzyl dipropyl ketone
3-benzyl heptan-4-one
3-benzylheptan-4-one
 morellone
3-(phenyl methyl) heptan-4-one
3-(phenyl methyl)-4-heptanone
3-(phenylmethyl)heptan-4-one

soluble in :
 alcohol

insoluble in :
 water

(odor and/or flavor) blends with :
 allyl heptanoate
 allyl tiglate
 ambrette seed absolute
delta6-isoambrettolide
isoamyl formate
isoamyl isobutyrate
isoamyl salicylate
 anise indene
para-anisyl acetate
para-anisyl butyrate
 apple crotonate
 apricot isobutyrate
3-benzyl-4-heptanone
 berry hexanoate
 blackberry thiophenone
 bois de rose oil
isoborneol
 bornyl 2-methyl butyrate
isobornyl acetate
 bornyl butyrate
beta-bourbonene
 buchu mercaptan
 butyl anthranilate
 butyl formate
 butyl hexanoate
delta-cadinene
gamma-cadinene
alpha-cadinol
 camphene
(+)-camphene
dextro-camphor
 cinnamon acrolein
 cistus oil
 citronellyl formate
 clove bud oil
 coranol
 coriander oleoresin
 cubeb oil
 currant bud absolute black
isocyclocitral
beta-damascenone
(E)-beta-damascone
(Z)-beta-damascone
alpha-damascone
beta-damascone
 decyl butyrate
 dihydroactinidolide
 dihydrolinalool
 dimethyl benzyl carbinyl butyrate
alpha,alpha-dimethyl benzyl isobutyrate
3,6-dimethyl-3-octanol
 ethyl (E)-2-decenoate
 ethyl (E)-4-decenoate
 ethyl 2-hydroxy-3-methyl valerate
 ethyl 3-oxohexanoate
 ethyl 4-phenyl butyrate
 ethyl cinnamate
 ethyl linalool
 ethyl linalyl acetal
 ethyl linalyl acetate
 ethyl linalyl ether
 ethyl methyl-para-tolyl glycidate
 fir balsam absolute
 fir carboxylate
 furfuryl isovalerate
(E)-geranyl acetone
 geranyl hexanoate
 green acetate
 guaiyl butyrate
 heliotropyl isobutyrate
 heptyl formate
 herbal undecanone
3-hexanone
2-hexen-1-al
(Z)-3-hexen-1-yl 2-methyl butyrate
(Z)-3-hexen-1-yl 2-methyl-2-pentenoate
(E)-2-hexen-1-yl acetate
(Z)-3-hexen-1-yl hexanoate
(Z)-3-hexen-1-yl propionate
 hexyl formate
 hexyl pivalate
 ho leaf oil
 ho wood oil
 immortelle flower oil
beta-ionone
beta-ionone epoxide
 jasmin absolute
(Z)-jasmone
 juniper berry oleoresin
 karo karounde absolute
 lavender flower oil lithuania
 lavender oil france
 lavender oil greece
 linalool
dextro-linalool
laevo-linalool
 linalool oxide
 linalool oxide acetates
 linalyl anthranilate
 maltyl isobutyrate
 marine formate
dextro,laevo-menthyl acetate
 methyl 2-methyl valerate
 methyl 2,4-decadienoate
 methyl cyclogeranate
 methyl formate
 methyl furfuryl disulfide
 methyl hexyl ketone
para-methyl hydratropaldehyde
1-methyl pyrrole
2-methyl-2-pentenoic acid
gamma-muurolene
 myrtenyl isobutyrate
 nerolin fragarol
(E)-2-nonen-1-yl acetate
(E)-5-nonen-2-one
3-nonen-2-one
 nonisyl propionate
(E)-2-octen-1-yl butyrate
(E)-2-octen-4-ol
 octyl phenyl acetate
 origanum vulgare l. ssp. vulgare oil himalaya
 osmanthus absolute
 parsley leaf oil
 patchouli indene
 pennyroyal oil
 petitgrain bigarade oil
 petitgrain lemon oil
 petitgrain mandarin oil
beta-sesquiphellandrene
1-phenyl propyl butyrate
3-phenyl propyl isovalerate
 plum crotonate
 polylimonene
 prenyl salicylate
isopropenyl acetate
 propyl formate
 propyl salicylate
4-isopropyl-2-cyclohexenone
 rose carboxylate
 spruce oil
 styralyl butyrate
 tansy leaf oil dutch
 tansy oil argentina
 tea leaf absolute
 tetrahydrolinalool
 thiogeraniol
 thyme oil wild or creeping
4-(para-tolyl)-2-butanone
 tricyclodecenyl propionate
 valeraldehyde
 vanilla carboxylate
 woody ketone

(odor and/or flavor) used in :
 banana
 cherry
 grape
 peach
 plum
 raspberry

natural occurrence in :
not found in nature



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