phenethyl cinnamate
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IUPAC name :2-phenylethyl (E)-3-phenylprop-2-enoate
InChI :InChI=1/C17H16O2/c18-17(12-11-15-7-3-1-4-8-15)19-14-13-16-9-5-2-6-10-16/h1-12H,13-14H2/b12-11+
InChIKey :MJQVZIANGRDJBT-VAWYXSNFBF
SMILES :C1=CC=C(C=C1)CCOC(=O)\C=C\C2=CC=CC=C2
cas number :103-53-7
(EINECS) number :203-120-3
fema number :2863
coe number :336
jecfa number :671
fl. number :09.743
molar refractivity :77.67 ± 0.3 cm3
parachor :586.6 ± 4.0 cm3
index of refraction :1.598 ± 0.02
surface tension :44.1 ± 3.0 dyne/cm
density :1.108 ± 0.06 g/cm3
polarizability :30.79 ± 0.5 10-24cm3
XlogP : 4.10
molecular weight : 252.3077400 (IUPAC)
formula :C17 H16 O2
NMR Predictor :Predict
 
 
export tariff code :2906.29.0000
fda reg :172.515

Suppliers :
Apple :Phenylethyl cinnamate
Berje :Phenyl Ethyl Cinnamate
Fleurchem :phenyl ethyl cinnamate
natural
Inoue :PHENETHYL CINNAMATE
Moellhausen :phenylethyl cinnamate
98% min. nature identical kosher
Penta :phenethyl cinnamate
SAFC Global® :Phenethyl cinnamate
≥96%, Kosher
Symrise :Phenyl ethyl cinnamate cryst.
Odor:  sweet and pleasant balsamic
Flavor:  fruity
Vigon :Phenyl Ethyl Cinnamate
Odor:  Rich heavy balsam rose foliage

organoleptics :
odor type :balsamic
odor strength :medium
odor description:
at 100.00 %.  
rich heavy balsam rose foliage
Luebke, William tgsc, (1992)
odor sample from :International Flavors & Fragrances Inc.
substantivity :400  Hour(s)

properties :
appearence :white crystalline powder
assay : 98.00 to 100.00 %   
Food Chemicals Codex Listed :No
melting point : 54.00 to 56.00 °C. @ 760.00 mm Hg
boiling point : 300.00 to 301.00 °C. @ 760.00 mm Hg
boiling point : 170.00 °C. @ 1.00 mm Hg
congealing point :54.00 °C.
acid value : 1.00  max.  KOH/g
flash point :> 212.00  °F.  TCC  ( > 100.00 °C. )
logP (o/w) : 4.37

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 : 2 % solution: no irritation or sensitization.
Oral Toxicity(LD50) : 
  Oral-Rat    5000.00  mg/kg
(Moreno, 1975k)

Oral-Mouse    >5000.00  mg/kg
(Levenstein, 1975h)

Oral-Guineapig    4500.00  mg/kg
Food and Cosmetics Toxicology. Vol. 16, Pg. 845, 1978.

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

safety in use :
Category :flavor and fragrance agents
Maximised Survey-derived Daily Intakes (MSDI-EU) :4.90 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA) :50.00 (μg/capita/day)
Structure Class :I
 
maximum skin levels for fine fragrances :
  0.2200 %   and are based on the assumption that the fragrance mixture is used at 20% in a consumer product (IFRA Use Level Survey).  (IFRA, 2001)
recommendation for phenethyl cinnamate fragrance usage levels up to :
  8.0000 % in the fragrance concentrate.
use level in formulae for use in cosmetics :
  0.7680 %
dermal systemic exposure in cosmetic products :
 0.0196 mg/kg/day  (IFRA, 2001)
recommendation for phenethyl cinnamate flavor 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 :2
 
 
 
 
2-phenylethyl (E)-3-phenylprop-2-enoate
(EINECS) number :203-120-3
RTECS :GE0405000 for cas# 103-53-7
chemidplus :000103537
EPA Substance Registry Services :103-53-7

references :
 
2-phenylethyl (E)-3-phenylprop-2-enoate
fl. number :09.743
jecfa number :671
NIST Chemistry WebBook :2302370338
pubchem :150741

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 :
 benzyl carbinyl 3-phenyl propenoate
 benzyl carbinyl cinnamate
 cinnamic acid phenethyl ester
 cinnamic acid phenyl ethyl ester
beta-phenethyl beta-phenyl acrylate
2-phenyl ethyl 3-phenyl propenoate
 phenyl ethyl 3-phenyl-2-propenoate
2-phenyl ethyl cinnamate
3-phenyl-2-propenoic acid 2-phenethyl ester
3-phenyl-2-propenoic acid 2-phenyl ethyl ester
2-phenylethyl (E)-3-phenylprop-2-enoate

Similar Products:    note
 allyl cinnamate
 amyl cinnamate
isoamyl cinnamate
 benzyl cinnamate
 butyl cinnamate
isobutyl cinnamate
 cinnamyl cinnamate
 citronellyl cinnamate
 cyclohexyl cinnamate
 ethyl alpha-acetyl cinnamate
 ethyl cinnamate
 heptyl cinnamate
(Z)-3-hexen-1-yl cinnamate
 hexyl cinnamate
 linalyl cinnamate
 methyl cinnamate
 octyl cinnamate
3-phenyl propyl cinnamate
 propyl cinnamate
isopropyl cinnamate
 terpinyl cinnamate
 tetrahydrofurfuryl cinnamate

soluble in :
 alcohol
 water, 2.954 mg/L @ 25C

insoluble in :
 water

potential blenders :    note
 benzophenoneFL/FR
isobutyl cinnamateFL/FR
 cinnamyl alcoholFL/FR
 cinnamyl butyrateFL/FR
 citronellyl acetoneFL/FR
 ethyl cinnamateFL/FR
 ethyl phenyl acetateFL/FR
 floral undecenoneFR
 geranium concreteFR
(E)-geranyl linaloolFL/FR
(Z)-3-hexen-1-yl cinnamateFR
 linalyl cinnamateFL/FR
 methyl cinnamateFL/FR
 methyl furfuracrylateFL
 octyl cinnamateFR
 peru balsam oilFL/FR
 peru balsam resinoidFL/FR
 phenethyl benzoateFL/FR
 phenoxyethanolFL/FR
2-phenoxyethyl formateFR
3-phenyl propionaldehydeFL/FR
 poplar bud oleoresinFL/FR
 tetrahydrofurfuryl cinnamateFL/FR

potential uses :
 almond bitter almond
 balsam
 blossom
 cherry
 chrysanthemum chrysantheme
 dahlia
 fixer
 foliage
 gardenia
 green
 hyacinth jacinthe
 lilac lilas syringa
 lily
 muguet lily of the valley
 peony
 plum
 rose
 strawberry
 sweet pea pois de senteur
 tolu balsam

natural occurrence in :    note
 found in nature  

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