propyl phenyl acetate
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IUPAC name :propyl 2-phenylacetate
InChI :InChI=1/C11H14O2/c1-2-8-13-11(12)9-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
InChIKey :GXXFZZLGPFNITM-UHFFFAOYAB
SMILES :CCCOC(=O)CC1=CC=CC=C1
cas number :4606-15-9
(EINECS) number :225-012-5
fema number :2955
coe number :229
jecfa number :1010
fl. number :09.702
molar refractivity :51.47 ± 0.3 cm3
parachor :427.9 ± 4.0 cm3
index of refraction :1.499 ± 0.02
surface tension :35.5 ± 3.0 dyne/cm
density :1.016 ± 0.06 g/cm3
polarizability :20.40 ± 0.5 10-24cm3
XlogP : 2.60
molecular weight : 178.2276600 (IUPAC)
formula :C11 H14 O2
NMR Predictor :Predict
 
 
export tariff code :2916.35.1500
fda reg :172.515

Suppliers :
Grau Aromatics :PROPYL-PHENYLACETATE
NI, Kosher
Inoue :PROPYL PHENYL ACETATE
Penta :propyl phenyl acetate
Sigma-Aldrich-SAFC :Propyl phenylacetate
≥99%
Odor:  apricot; honey; rose

organoleptics :
odor type :honey
odor strength :medium
odor description :
at 100.00 %.  
sweet honey floral apricot rose

properties :
appearence :colorless clear liquid
assay : 97.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :1.00000 to 1.02000 @ 25.00 °C.
pounds per gallon - calc. : 8.321 to 8.487
refractive index :1.48900 to 1.49700 @ 20.00 °C.
boiling point : 240.00 °C. @ 753.00 mm Hg
boiling point : 253.00 °C. @ 760.00 mm Hg
flash point :> 212.00  °F.  TCC  ( > 100.00 °C. )
logP (o/w) : 3.03

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) :ND (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA) :0.30 (μg/capita/day)
Structure Class :I
 
recommendation for propyl phenyl acetate usage levels up to :
  8.0000 % in the fragrance concentrate.
recommendation for propyl phenyl acetate usage levels up to :
  5.0000 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
 
WGK Germany :3
 
 
 
 propyl 2-phenylacetate
(EINECS) number :225-012-5
chemidplus :004606159
EPA Substance Registry Services :4606-15-9
dtp/nci :6579

references :
 propyl 2-phenylacetate
fl. number :09.702
jecfa number :1010
NIST Chemistry WebBook :4074216172
pubchem :203999

Cosmetics :
Cosmetic uses : perfuming agents

other :
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
synonyms :
 benzene acetic acid propyl ester
 phenyl acetic acid propyl ester
 propyl 2-phenylacetate
 propyl alpha-toluate
 propyl benzene acetate

soluble in :
 alcohol
 water, very slightly

insoluble in :
 water

stability :
 cream
 hair spray
 lotion
 non-discoloring in most media
 powder
 soap

(odor and/or flavor) blends with :
1-acetyl cyclohexyl acetate
 allyl cyclohexyl valerate
 allyl propionate
isoamyl butyrate
 amyl isobutyrate
isoamyl isobutyrate
isoamyl nonanoate
 amyl propionate
 apricot isobutyrate
 benzyl butyrate
 benzyl heptanoate
 benzyl hexanoate
2-butanol
isobutyl decanoate
 butyl decylenate
 butyl nonanoate
 butyl phenyl acetate
 citronellyl formate
 citronellyl isovalerate
 citronellyl phenyl acetate
 cocoa butenal
 cocoa pentenal
para-cresyl phenyl acetate
(E)-beta-damascone
(Z)-beta-damascone
beta-damascone
 decen-1-yl cyclopentanone
 decyl formate
 dihydroactinidolide
alpha,alpha-dimethyl benzyl isobutyrate
 ethyl hydrocinnamate
 ethyl octanoate
 ethyl phenyl acetate
isoeugenyl phenyl acetate
 fruity cyclopentanone
2-furyl pentyl ketone
 genet concrete
 geranyl isobutyrate
 geranyl phenyl acetate
 heptyl acetate
 heptyl isobutyrate
 heptyl propionate
 hyacinth acetal
 jasmin lactone
 linalyl isovalerate
 linalyl phenyl acetate
 linalyl valerate
 methyl phenyl acetate
4-methyl-4-phenyl pentanone
 octyl isovalerate
 peach cyclopentanone
 phenethyl acetate
 phenethyl benzoate
 phenethyl furoate
 phenethyl heptanoate
 phenethyl hexanoate
 phenethyl isovalerate
 phenethyl phenyl acetate
 phenyl acetic acid
1-phenyl propyl butyrate
2-phenyl propyl butyrate
3-phenyl propyl cinnamate
3-phenyl propyl formate
 propyl butyrate
isopropyl phenyl acetate
 rhodinyl phenyl acetate
 rose carboxylate
 santalyl phenyl acetate
 strawberry glycidate 1
 strawberry glycidate 2
 tetrahydrofurfuryl butyrate
gamma-undecalactone
 waxy acetate

(odor and/or flavor) used in :
 apricot
 chocolate cacao
 currant
 date
 fig
 fruit
 grenadine
 honey miel
 maple
 peach
 rose
 tea
 tobacco tabac tabaco
 tropical

natural occurrence in :
found in nature



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