phenethyl senecioate
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IUPAC name :2-phenylethyl 3-methylbut-2-enoate
InChI :InChI=1/C13H16O2/c1-11(2)10-13(14)15-9-8-12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3
InChIKey :QTCRFFUEUAXZNW-UHFFFAOYAK
SMILES :CC(=CC(=O)OCCC1=CC=CC=C1)C
cas number :42078-65-9
(EINECS) number :255-649-4
fema number :2869
coe number :246
jecfa number :998
fl. number :09.407
molar refractivity :60.64 ± 0.3 cm3
parachor :490.9 ± 4.0 cm3
index of refraction :1.513 ± 0.02
surface tension :35.1 ± 3.0 dyne/cm
density :1.012 ± 0.06 g/cm3
polarizability :24.04 ± 0.5 10-24cm3
XlogP : 3.00
molecular weight : 204.2649400 (IUPAC)
formula :C13 H16 O2
NMR Predictor :Predict
 
 
export tariff code :2916.12.6000
fda reg :172.515
Suppliers :
Grau Aromatics :PHENYLETHYL-SENECIOATE
NI, Kosher
organoleptics :
odor type :herbal
odor strength :medium
odor description:
at 100.00 %.  		deep sweet herbal wine
properties :
appearence :colorless clear liquid
assay : 97.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :1.01100 to 1.01900 @ 25.00 °C.
pounds per gallon - calc. : 8.413 to 8.479
refractive index :1.51400 to 1.52000 @ 20.00 °C.
boiling point : 285.00 to 287.00 °C. @ 760.00 mm Hg
flash point : 334.00  °F.  TCC  ( 167.78 °C. )
logP (o/w) : 4.06
safety :
Oral Toxicity(LD50) : 
  Not determined
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) :1.30 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA) :ND (μg/capita/day)
Structure Class :I
 
recommendation for phenethyl senecioate fragrance usage levels up to :
  2.0000 % in the fragrance concentrate.
recommendation for phenethyl senecioate 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
 
 
 
 
2-phenylethyl 3-methylbut-2-enoate
(EINECS) number :255-649-4
chemidplus :042078659
EPA Substance Registry Services :42078-65-9
dtp/nci :55845
references :
 
2-phenylethyl 3-methylbut-2-enoate
fl. number :09.407
jecfa number :998
NIST Chemistry WebBook :1537509035
pubchem :198455
other :
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
3-methyl-2-butenoic acid 2-phenethyl ester
 phenethyl 3-methyl but-2-enoate
 phenethyl 3-methyl crotonate
 phenethyl 3,3-dimethyl acrylate
2-phenethyl senecioate
2-phenyl ethyl 3-methyl-2-butenoate
 phenyl ethyl beta,beta-dimethyl acrylate
2-phenylethyl 3-methylbut-2-enoate
Similar Products:    note
isoamyl senecioate
 citronellyl senecioate
alpha-citronellyl senecioate
 ethyl senecioate
(Z)-3-hexen-1-yl senecioate
 prenyl senecioate
soluble in :
 alcohol
insoluble in :
 water
potential blenders :    note
 allyl nonanoateFL/FR
isoamyl acetoacetateFL/FR
isoamyl laurateFL/FR
 amyl octanoateFL/FR
isoamyl tiglateFL/FR
2-amyl-5 or 6-keto-1,4-dioxaneFL
 benzaldehyde dimethyl acetalFL/FR
 bornyl formateFL/FR
isobutyl acetoacetateFL/FR
isobutyl alcoholFL
 butyl angelateFL/FR
 butyl anthranilateFL/FR
 butyl hexanoateFL/FR
 butyl undecylenateFL/FR
isobutyraldehyde propylene glycol acetalFL
 chamomile oilFL/FR
 cistus absoluteFL/FR
 clary sage concreteFL/FR
 cognac oil greenFL/FR
 cognac oil whiteFL/FR
 diethyl 1-malateFL
 diethyl laevo-tartrateFL
 diethyl malateFL
 diethyl sebacateFL/FR
 dimethyl anthranilateFL/FR
 ethyl 3,5,5-trimethyl hexanoateFR
 ethyl aconitateFL
 ethyl chrysanthemateFR
 ethyl heptanoateFL/FR
 ethyl nonanoateFL/FR
 ethyl octanoateFL/FR
2-ethyl-4-butanolFL/FR
 farnesyl acetoneFL/FR
 frankincense absoluteFL/FR
 geranyl acetoacetateFL/FR
 heptanalFL/FR
2-hexanolFL/FR
(Z)-3-hexen-1-yl butyrateFL/FR
(Z)-3-hexen-1-yl salicylateFL/FR
 hexyl isobutyrateFL/FR
 hexyl phenyl acetateFL/FR
 methyl decanoateFL/FR
 methyl hydrocinnamateFL/FR
 methyl nonanoateFL
2-methyl-1-butanolFL/FR
 opoponax oilFL/FR
 opoponax resinoidFR
2-pentanoneFL/FR
 phenethyl senecioateFL/FR
 propionaldehydeFL
 propyl heptanoateFL/FR
 rosemary absoluteFL/FR
 sorbyl butyrateFL/FR
 sorbyl propionateFL/FR
 terpinyl cinnamateFL/FR
 woody acetateFR
potential uses :
 balsam
 herbal
 narcissus narcisse
 wine
natural occurrence in :    note
 not found in nature  

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