3-phenyl propyl isovalerate
 
Right Click Picture For More Options. (Safari 1.2 (v125) Compatible).
 
IUPAC name :3-cyclohexylpropyl 3-methylbutanoate
InChI :InChI=1/C14H20O2/c1-12(2)11-14(15)16-10-6-9-13-7-4-3-5-8-13/h3-5,7-8,12H,6,9-11H2,1-2H3
InChIKey :LBNFCOMOXOWXCD-UHFFFAOYAU
SMILES :CC(C)CC(=O)OCCCC1=CC=CC=C1
(EINECS) number :226-692-6
cas number :5452-07-3
fema number :2899
coe number :462
jecfa number :641
fl. number :09.467
molar refractivity :65.33 ± 0.3 cm3
parachor :544.6 ± 4.0 cm3
index of refraction :1.492 ± 0.02
surface tension :34.2 ± 3.0 dyne/cm
density :0.978 ± 0.06 g/cm3
polarizability :25.89 ± 0.5 10-24cm3
xlogp : 3.80
molecular weight : 220.3074000
formula :C14 H20 O2
 
 
export tariff code :2915.60.0000
fda reg :unspecified
 

Suppliers :
Cargill - Alfrebro :3-PHENYL PROPYL ISOVALERATE
 natural, Kosher
 
Sigma-Aldrich-SAFC :3-Phenylpropyl isovalerate
 ≥99%
 
 

organoleptics :
odor type :fruity
odor strength :medium
odor description :
at 100.00 %.  
strawberry raspberry with plum undertone

properties :
appearence :colorless clear liquid
assay : 99.00 - 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.98000 @ 25.00 °C.
refractive index :1.48400 @ 20.00 °C.
boiling point : 280.00 - 285.00 °C. @ 760.00 mm Hg
logp : 4.28

safety :
most important hazard(s) : Xi - Irritant
  
Oral Toxicity(LD50) : Not determined
Dermal Toxicity(LD50) : Not determined
Maximised Survey-derived Daily Intakes (MSDI-EU) :0.012 (μg/capita/day)
  
flash point ( Deg. F. ) :> 230.00  °F.  TCC  ( > 110.00 °C. )
  
recommendation for 3-phenyl propyl isovalerate usage levels up to :
  5.0000 % in the fragrance concentrate.
  
recommendation for 3-phenyl propyl isovalerate usage levels up to :
  2.0000 ppm in the flavor.
  

safety links :
(EINECS) number :226-692-6
chemidplus :005452073
epa-srs :5452-07-3
dtp/nci :21901
  

other :
 

references :
jecfa number :641
fl. number :09.467
pubchem :204059
NIST Chemistry WebBook :3086903704
  
synonyms :
 hydrocinnamyl 3-methyl butanoate
 hydrocinnamyl isovalerate
beta-phenyl propyl 3-methyl butanaote
3-phenyl propyl isopentanoate
3-phenyl propyl isovalerate
3-phenyl propyl isovalerianate
 phenyl-3-propyl isovalerate
soluble in :
 alcohol
 water, very slightly
insoluble in :
 water
(odor and/or flavor) blends with :
 acetaldehyde methyl hexyl acetal
 acetoin
 acetyl methyl anthranilate
isoamyl acetate
isoamyl butyrate
isoamyl formate
isoamyl isobutyrate
isoamyl isovalerate
isoamyl propionate
isoamyl salicylate
 amyl valerate
para-anisaldehyde
para-anisyl acetate
para-anisyl butyrate
para-anisyl propanal
 apple crotonate
 apricot isobutyrate
 benzaldehyde
 benzyl acetate
 benzyl benzoate
 benzyl butyrate
 benzyl cinnamate
 benzyl isobutyrate
3-benzyl-4-heptanone
 berry hexanoate
 berry pentadienoate
 borneol
 bornyl acetate
 butyl anthranilate
 butyl formate
isobutyl isovalerate
isobutyl salicylate
 butyl valerate
isobutyl-3-(methyl thio) butyrate
 campholene acetate
 cinnamaldehyde
 cinnamon bark oil
 cinnamyl alcohol
 cinnamyl isobutyrate
 cinnamyl isovalerate
 cinnamyl valerate
 citronellol
 citronellyl formate
 citronellyl propionate
 conifer acetate
para-cresyl butyrate
 cuminaldehyde
 cuminyl alcohol
 cyclohexyl butyrate
 cyclohexyl ethyl acetate
 cyclohexyl isovalerate
beta-damascenone
(E)-beta-damascone
(Z)-beta-damascone
beta-damascone
gamma-decalactone
 diacetyl
 dihydro-alpha-ionone
 dimethyl benzyl carbinyl butyrate
alpha,alpha-dimethyl benzyl isobutyrate
 diphenyl methane
 ethyl 4-phenyl butyrate
 ethyl acetate
 ethyl acetoacetate
 ethyl anthranilate
 ethyl benzoate
 ethyl butyrate
 ethyl cinnamate
 ethyl formate
 ethyl heptanoate
 ethyl lactate
 ethyl maltol
 ethyl nonanoate
 ethyl ortho-anisate
 ethyl phenyl acetate
 ethyl propionate
 ethyl salicylate
 ethyl valerate
 ethyl vanillin
 fruity ketal
 geraniol
 geranyl butyrate
 geranyl formate
 guaiyl butyrate
 heliotropin
 heliotropyl acetate
 heliotropyl acetone
 heptyl formate
 herbal undecanone
 hexanol
2-hexen-1-al
(E)-2-hexen-1-ol
 hexyl 2-methyl butyrate
 hexyl acetate
 hexyl butyrate
 hexyl formate
 hexyl isovalerate
 hyacinth ether
 ionones
beta-ionyl acetate
isojasmone
 leather propionate
 lemon oil
 maltol
 maltyl isobutyrate
 methyl (E)-cinnamate
 methyl 2-hexenoate
 methyl acetophenone
 methyl anthranilate
 methyl benzoate
 methyl cinnamate
 methyl formate
 methyl heptine carbonate
 methyl isoeugenol
 methyl propionate
 methyl salicylate
2-methyl-2-pentenoic acid
beta-naphthyl ethyl ether
beta-naphthyl methyl ether
 nerol
 neroli oil
 nerolidol
 nerolin fragarol
 neryl isobutyrate
 octyl acetate
 octyl propionate
 orris absolute
 petitgrain mandarin oil
 phenethyl acetate
 phenethyl alcohol
 phenethyl benzoate
 phenethyl butyrate
 phenethyl isobutyrate
 phenethyl propionate
1-phenyl propyl butyrate
 phenyl propyl valerate
 plum crotonate
 propyl acetate
isopropyl butyrate
 propyl formate
isopropyl formate
 propyl heptanoate
 propyl isobutyrate
isopropyl isobutyrate
isopropyl propionate
 propyl salicylate
 prune glycidate
 raspberry ketone
 raspberry ketone acetate
 raspberry ketone methyl ether
 rhodinol
 rhodinyl acetate
 rose absolute
 rum ether
 strawberry furanone
 strawberry glycidate 1
 strawberry glycidate 2
 styralyl acetate
alpha-terpineol
 terpinyl butyrate
 terpinyl valerate
para-tolyl aldehyde
4-(para-tolyl)-2-butanone
gamma-undecalactone
 valeraldehyde
 vanillin
 watermelon ketone
(odor and/or flavor) used in :
 fern fougere
 jam
 lavender
 leather
 opoponax
 plum
 raspberry
 rose red rose
 strawberry
natural occurrence in :
not found in nature



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