amyl cinnamate
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IUPAC name :pentyl (Z)-3-phenylprop-2-enoate
InChI :InChI=1/C14H18O2/c1-2-3-7-12-16-14(15)11-10-13-8-5-4-6-9-13/h4-6,8-11H,2-3,7,12H2,1H3/b11-10-
InChIKey :QDRJCWZGTMRXCL-KHPPLWFEBL
SMILES :CCCCCOC(=O)\C=C/C1=CC=CC=C1
cas number :3487-99-8
(EINECS) number :222-478-1
coe number :328
fl. number :09.735
molar refractivity :67.08 ± 0.3 cm3
parachor :533.8 ± 4.0 cm3
index of refraction :1.532 ± 0.02
surface tension :37.0 ± 3.0 dyne/cm
density :1.008 ± 0.06 g/cm3
polarizability :26.59 ± 0.5 10-24cm3
XlogP : 4.10
XlogP3 : 4.40
molecular weight : 218.2915200 (IUPAC)
formula :C14 H18 O2
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :unspecified

Suppliers :
Inoue :AMYL CINNAMATE
Nanjing :Pentyl cinnamate
Penta :N-amyl cinnamate

organoleptics :
odor type :balsamic
odor strength :medium
odor description :¹
at 100.00 %.  
balsam amber cocoa bean orchid labdanum
odor sample from :Elan Chemical, Inc.
substantivity :344  Hour(s)

properties :
appearence :colorless to pale yellow clear liquid
assay : 98.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.99200 to 0.99800 @ 25.00 °C.
pounds per gallon - calc. : 8.254 to 8.304
refractive index :1.53800 to 1.54400 @ 20.00 °C.
boiling point : 312.00 to 314.00 °C. @ 760.00 mm Hg
flash point :> 200.00  °F.  TCC  ( > 93.33 °C. )
logP (o/w) : 4.30

safety :
Oral Toxicity(LD50) :
  Oral-Rat    >5000.00  mg/kg
(Moreno, 1974i)

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

safety in use :
Maximised Survey-derived Daily Intakes (MSDI-EU) :0.012 (μg/capita/day)
modified Theoretical Added Maximum Daily Intake (mTAMDI) :3900 (μg/person/day)
Threshold of concern :1800 (μg/person/day)
 
recommendation for amyl cinnamate usage levels up to :
  5.0000 % in the fragrance concentrate.
 
 
Food categories according to Commission Regulation EC No. 1565/2000 (EC, 2000) in FGE.06 (EFFA, 2002a). According to the Industry the "normal" use is defined as the average of reported usages and "maximum use" is defined as the 95th percentile of reported usages (EFFA, 2002i).
Note : mg/kg = 0.001/1000 = 0.000001 = 1/1000000 = ppm.
 average usage mg/kgmaximum usage mg/kg
Dairy products, excluding products of category 02.0 (01.0) : 7.0000035.00000
Fats and oils, and fat emulsions (type water-in-oil) (02.0) : 5.0000025.00000
Edible ices, including sherbet and sorbet (03.0) : 10.0000050.00000
Processed fruit (04.1) : 7.0000035.00000
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2) : --
Confectionery (05.0) : 10.0000050.00000
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0) : 5.0000025.00000
Bakery wares (07.0) : 10.0000050.00000
Meat and meat products, including poultry and game (08.0) : 2.0000010.00000
Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0) : 2.0000010.00000
Eggs and egg products (10.0) : --
Sweeteners, including honey (11.0) : --
Salts, spices, soups, sauces, salads, protein products, etc. (12.0) : 5.0000025.00000
Foodstuffs intended for particular nutritional uses (13.0) : 10.0000050.00000
Non-alcoholic ("soft") beverages, excl. dairy products (14.1) : 5.0000025.00000
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2) : 10.0000050.00000
Ready-to-eat savouries (15.0) : 20.00000100.00000
Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0) : 5.0000025.00000

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
 
 
 
 pentyl (Z)-3-phenylprop-2-enoate
(EINECS) number :222-478-1
chemidplus :003487998
EPA Substance Registry Services :3487-99-8

references :
 pentyl (Z)-3-phenylprop-2-enoate
fl. number :09.735
NIST Chemistry WebBook :3487998
pubchem :675076

Cosmetics :
Cosmetic uses : perfuming agents

other :
reference : Luebke, William tgsc, (1985)¹
CosIng :cosmetic data
synonyms :
 cinnamic acid pentyl ester
 pentyl (Z)-3-phenylprop-2-enoate
 pentyl 3-phenyl-2-propenoate
 pentyl cinnamate
3-phenyl-2-propenoic acid pentyl ester

soluble in :
 alcohol

insoluble in :
 water

(odor and/or flavor) blends with :
2-acetyl furan
 ambreine
 ambroxan
isoamyl cinnamate
alpha-amyl cinnamyl alcohol
 amyl phenyl acetate
isoamyl phenyl acetate
isoamyl salicylate
 balsam ketone
 butyl 2-methyl butyrate
 butyl cinnamate
isobutyl cinnamate
isobutyl salicylate
2-isobutyl-3,(5 and 6)-dimethyl pyrazine
2(4)-isobutyl-4(2),6-dimethyl dihydro-4H-1,3,5-dithiazine
 butyraldehyde
 chocolate pyrazine A
 chocolate pyrazine B
 cinnamyl acetate
 cinnamyl alcohol
 cinnamyl anthranilate
 cinnamyl benzoate
 cinnamyl butyrate
 cinnamyl cinnamate
 cinnamyl hexanoate
 cinnamyl isobutyrate
 cinnamyl isovalerate
 cinnamyl phenyl acetate
 cinnamyl propionate
 cinnamyl salicylate
 cinnamyl tiglate
 cinnamyl valerate
 cistus absolute
 cistus cyclohexanone
 cocoa butenal
 cocoa hexenal
 cocoa oleoresin
 cocoa pentenal
 cocoa propanal
3,6-cocoa pyrazine
 copaiba balsam
2,5-dimethyl pyrazine
2,6-dimethyl pyrazine
2,6-dimethyl pyridine
4,5-dimethyl-2-ethyl thiazole
2,4-dimethyl-5-vinyl thiazole
2-ethyl butyraldehyde
 ethyl cinnamate
2-ethyl hexyl salicylate
 ethyl phenyl acetate
2-ethyl-4-butanol
 fenugreek oleoresin
 fenugreek resinoid
(Z)-3-hexen-1-yl cinnamate
 hexyl salicylate
 juniper lactone
delta-juniper lactone
 labdanum ethanone
 labdanum oil
 linalyl cinnamate
2-methoxypyrazine
2-methyl butyraldehyde
 methyl ethoxypyrazine
 methyl furfuracrylate
2-methyl pyrazine
 myrrh oil
 octyl cinnamate
 peanut dithiazine
 peru balsam oil
 peru balsam resinoid
 phenethyl octanoate
2-phenoxyethyl formate
 phenyl acetaldehyde
 poplar bud oleoresin
 propionaldehyde
isopropyl cinnamate
isopropyl formate
 sclareolide
 tetrahydrofurfuryl cinnamate
2,3,5,6-tetramethyl pyrazine
 tolu balsam
2,3,5-trimethyl pyrazine
2,4,5-trimethyl thiazole
 valeraldehyde
gamma-valerolactone
 vetiver oil
 vinyl sulfurol

(odor and/or flavor) used in :
 amber
 balsam
 chocolate
 moss
 tonka

natural occurrence in :
not found in nature



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