isopropyl phenyl acetate
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IUPAC name :propan-2-yl 2-phenylacetate
InChI :InChI=1/C11H14O2/c1-9(2)13-11(12)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
InChIKey :SSMBXPJYHMZLOJ-UHFFFAOYAF
SMILES :CC(C)OC(=O)CC1=CC=CC=C1
cas number :4861-85-2
(EINECS) number :225-468-5
fema number :2956
coe number :2158
jecfa number :1011
fl. number :09.786
molar refractivity :51.43 ± 0.3 cm3
parachor :425.3 ± 4.0 cm3
index of refraction :1.497 ± 0.02
surface tension :34.3 ± 3.0 dyne/cm
density :1.014 ± 0.06 g/cm3
polarizability :20.39 ± 0.5 10-24cm3
XlogP : 2.70
molecular weight : 178.2276600 (IUPAC)
formula :C11 H14 O2
BioActivity Analysis :17388958
NMR Predictor :Predict
 
 
export tariff code :2916.35.1500
fda reg :172.515

Suppliers :
Grau Aromatics :iso-PROPYL-PHENYLACETATE
Kosher
Penta :isopropyl phenylacetate
Sigma-Aldrich-SAFC :Isopropyl phenylacetate
≥99%
Odor:  honey; wine-like; ethereal; rose

organoleptics :
odor type :floral
odor strength :medium
odor description :
at 100.00 %.  
sweet honeysuckle powdery viney

properties :
appearence :colorless clear liquid
assay : 97.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :1.00600 to 1.01200 @ 20.00 °C.
pounds per gallon - calc. : 8.381 to 8.431
refractive index :1.48300 to 1.49100 @ 20.00 °C.
boiling point : 157.00 to 165.00 °C. @ 12.00 mm Hg
boiling point : 238.00 to 253.00 °C. @ 760.00 mm Hg
flash point : 225.00  °F.  TCC  ( 107.22 °C. )
logP (o/w) : 2.85

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) :0.061 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA) :ND (μg/capita/day)
Structure Class :I
 
recommendation for isopropyl phenyl acetate usage levels up to :
  8.0000 % in the fragrance concentrate.
recommendation for isopropyl phenyl acetate usage levels up to :
  20.0000 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
National Toxicology Program :Search
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
 
WGK Germany :3
 
 
 
 propan-2-yl 2-phenylacetate
(EINECS) number :225-468-5
chemidplus :004861852
EPA/NOAA CAMEO :hazardous materials
EPA Substance Registry Services :4861-85-2

references :
 propan-2-yl 2-phenylacetate
fl. number :09.786
jecfa number :1011
NIST Chemistry WebBook :1805752849
pubchem :204020

Cosmetics :
Cosmetic uses : perfuming agents

other :
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
synonyms :
 benzene acetic acid 1-methyl ethyl ester
1-methyl ethyl benzene acetate
 phenyl acetic acid isopropyl ester
 propan-2-yl 2-phenylacetate
isopropyl alpha-toluate

soluble in :
 alcohol

insoluble in :
 water

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

(odor and/or flavor) blends with :
 allyl nonanoate
 anisyl propanal / methyl anthranilate schiff's base
 butyl phenyl acetate
2-isobutyl thiazole
 citronellyl isovalerate
 citronellyl oxyacetaldehyde
 citronellyl phenyl acetate
 cocoa butenal
 cocoa pentenal
para-cresyl phenyl acetate
 cumin acetaldehyde
 cyclohexyl acetic acid
(E)-beta-damascone
(Z)-beta-damascone
beta-damascone
 decyl formate
 dimethyl benzyl carbinol
2,4-dimethyl cyclohexyl methyl acetate
 ethyl hydrocinnamate
 ethyl phenyl acetate
 genet concrete
 geranyl anthranilate
 geranyl phenyl acetate
3-hexen-1-al
 ivy carbaldehyde
2,4-ivy carbaldehyde
3,5-ivy carbaldehyde
3,6-ivy carbaldehyde
 ivy dioxolane
 leafy oxime
 linalyl phenyl acetate
 narcissus absolute
 ocean propanal / methyl anthranilate schiff's base
 octyl isovalerate
 orangeflower absolute
 phenethyl acetal
 phenethyl acetate
 phenethyl furoate
 phenethyl phenyl acetate
 phenoxyacetaldehyde 50% in benzyl alcohol
 phenyl acetaldehyde diisobutyl acetal
3-phenyl propionaldehyde
2-phenyl propyl alcohol
 propyl cinnamate
isopropyl quinoline
 rhodinyl phenyl acetate
 rose absolute
 rose carboxylate
laevo-rose oxide
 tetrahydrofurfuryl cinnamate
 tuberose absolute
 tuberose absolute concrete
 waxy acetate

(odor and/or flavor) used in :
 apricot
 berry
 caramel
 honey miel
 honeysuckle chevrefeuille
 hyacinth jacinthe
 lilac lilas syringa
 lily
 rose
 rose d'orient
 tea

natural occurrence in :
found in nature



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