3-phenyl propyl acetate
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Notes :
Blends well with rose alcohols. Modifier in hyacinth.
 
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IUPAC name :3-phenylpropyl acetate
InChI :InChI=1/C11H14O2/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3
InChIKey :JRJGKUTZNBZHNK-UHFFFAOYAH
SMILES :CC(=O)OCCCC1=CC=CC=C1
cas number :122-72-5
(EINECS) number :204-569-8
beilstein number :0744307
fema number :2890
coe number :222
jecfa number :638
fl. number :09.032
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 : 2.50
molecular weight : 178.2276600 (IUPAC)
formula :C11 H14 O2
BioActivity Analysis :474645
pherobase floral:view
NMR Predictor :Predict
 
 
export tariff code :2915.39.9050
fda reg :172.515
Suppliers :
Berje :Phenyl Propyl Acetate
Cargill :3-PHENYL PROPYL ACETATE
natural, Kosher
Odor:  Spicy, Floral
Grau Aromatics :PHENYL-3-PROPYL-ACETATE
NI, Kosher
Inoue :3-PHENYLPROPYL ACETATE
Penta :phenyl propyl acetate
SAFC Global® :3-Phenylpropyl acetate
≥98%, FCC, Kosher
Odor:  spicy; floral; fruity; sweet
Vigon :Phenyl Propyl Acetate
FCC
organoleptics :
odor type :balsamic
odor strength :medium
odor description:
at 100.00 %.  		sweet balsam storax spicy cinnamon
Luebke, William tgsc, (1985)
odor sample from :Givaudan Corporation
odor description:
Balsamic, spicy, cinnamic and fruity with honey and hay-like nuances
Mosciano, Gerard P&F 20, No. 6, 49, (1995)
taste description:
at 10.00 ppm.  		Balsamic, floral, fruity, sappy, spicy and cinnamic with powdery nuances
Mosciano, Gerard P&F 20, No. 6, 49, (1995)
substantivity :268  Hour(s)
properties :
appearence :colorless clear liquid
assay : 98.00 to 100.00 %   
Food Chemicals Codex Listed :Yes
specific gravity :1.01100 to 1.01900 @ 25.00 °C.
pounds per gallon - calc. : 8.413 to 8.479
specific gravity :1.01200 to 1.02000 @ 20.00 °C.
pounds per gallon - calc. : 8.431 to 8.497
refractive index :1.49400 to 1.49800 @ 20.00 °C.
boiling point : 244.00 to 245.00 °C. @ 760.00 mm Hg
acid value : 1.00  max.  KOH/g
flash point :> 212.00  °F.  TCC  ( > 100.00 °C. )
logP (o/w) : 2.87
safety :
most important hazard(s) :Xi - Irritant
  R 36/38 - Irritating to skin and eyes.
S 02 - Keep out of the reach of children.
S 24/25 - Avoid contact with skin and eyes.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 36 - Wear suitable protective clothing.
Human experience : 8 % solution: no irritation or sensitization.
Oral Toxicity(LD50) : 
  Oral-Rat    4700.00  mg/kg
(Moreno, 1973j)

Dermal Toxicity(LD50) : 
  Skin-Rabbit  >5000.00  mg/kg
Food and Cosmetics Toxicology. Vol. 12, Pg. 965, 1974.

Inhalation Toxicity(LC50) : 
  Not determined
 
safety in use :
Category :flavor and fragrance agents
Maximised Survey-derived Daily Intakes (MSDI-EU) :35.00 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA) :9.00 (μg/capita/day)
Structure Class :I
 
recommendation for 3-phenyl propyl acetate fragrance usage levels up to :
  15.0000 % in the fragrance concentrate.
recommendation for 3-phenyl propyl acetate flavor usage levels up to :
  10.0000 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 :2
 
 
 
 
3-phenylpropyl acetate
(EINECS) number :204-569-8
RTECS :UB9000000 for cas# 122-72-5
chemidplus :000122725
EPA Substance Registry Services :122-72-5
dtp/nci :404453
references :
 
3-phenylpropyl acetate
fl. number :09.032
jecfa number :638
NIST Chemistry WebBook :1357204402
pubchem :173260
Cosmetics :
Cosmetic uses : perfuming agents
other :
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
RIFM :listed
FMA :listed
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
3-acetoxy-1-phenyl propane
1-acetoxy-3-phenyl propane
(3-acetoxypropyl) benzene
 benzene propanol acetate
 dihydrocinnamic acetate
 hydrocinnamyl acetate
 phenyl propyl acetate
3-phenyl propyl acetate
beta-phenyl propyl acetate
3-phenyl-1-propanol acetate
3-phenyl-1-propyl acetate
3-phenylpropyl acetate
soluble in :
 alcohol
insoluble in :
 water
stability :
 cream
 hair spray
 lotion
 non-discoloring in most media
 powder
 soap
potential blenders :    note
 allyl phenyl acetateFL/FR
 bay leaf oil terpenelessFL/FR
 benzoin absolute sumatraFL/FR
 benzoin resinoid sumatraFL/FR
 benzyl isoeugenolFL/FR
alpha-bisaboleneFL/FR
isobutyl cinnamateFL/FR
 cinnamic acidFL/FR
 cinnamyl acetateFL/FR
 cinnamyl alcoholFL/FR
 cinnamyl benzoateFL/FR
 cinnamyl butyrateFL/FR
 copaiba balsam oilFL/FR
 dimethyl octanyl acetateFL/FR
 ethyl cinnamateFL/FR
 ethyl hydrocinnamateFL/FR
 ethyl salicylateFL/FR
 frankincense absoluteFL/FR
 furfural acetoneFL
 galangal root oleoresinFL
(Z)-3-hexen-1-yl cinnamateFR
(E)-3-hexenoic acidFL
 immortelle absoluteFL/FR
 linalyl cinnamateFL/FR
 mace oil CO2 extractFL/FR
 methyl butyl phenyl acetateFL/FR
 methyl furfuracrylateFL
 methyl hydrocinnamateFL/FR
 methyl nonane dioneFL/FR
 myrceneFL/FR
 myrrh resinoidFR
 nutmeg absoluteFL/FR
 nutmeg extract CO2 west indianFL/FR
 octyl cinnamateFR
 opoponax oilFL/FR
 opoponax resinoidFR
 peru balsam oilFL/FR
 peru balsam resinoidFL/FR
 phenethyl acetateFL/FR
 phenethyl propionateFL/FR
2-phenoxyethyl formateFR
3-phenyl propionaldehydeFL/FR
 poplar bud oleoresinFL/FR
 spicy acetoacetateFL/FR
 tetrahydrofurfuryl cinnamateFL/FR
 tolu balsam oilFL/FR
 tonka undecanoneFR
 woody octeneFR
 wormwood oil annus franceFL/FR
 wormwood oil annus vietnamFL/FR
potential uses :
 apple
 balsam
 blackberry
 blueberry
 cassia
 cherry
 chocolate cocoa
 chypre
 cinnamon
 cranberry
 currant black currant
 fruit
 geranium
 gooseberry
 grape
 heather
 heliotrope
 huckleberry bilberry
 hyacinth jacinthe
 incense
 jasmin
 lilac lilas syringa
 lily
 magnolia
 muguet lily of the valley
 narcissus narcisse
 oriental
 plum
 reseda mignonette
 rose
 rose red rose
 rose white rose
 spice
 vanilla
 wallflower giroflee
 woody
natural occurrence in :    note
data pagechampaca concrete @ 0.05% S
 cinnamon  
data pagecinnamon fruit oil india @ 2.9-4.3% S
data pageguava fruit headspace reunion @ 0.30% S
data pageguava fruit oil reunion @ 5.40% S
data pagelaurel leaf oil turkey @ 0.10% S
 narcissus S
data pagenarcissus absolute @ 1.83% S

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