alpha-amyl cinnamyl acetate
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IUPAC name :2-benzylideneheptyl acetate
InChI :InChI=1/C16H22O2/c1-3-4-6-11-16(13-18-14(2)17)12-15-9-7-5-8-10-15/h5,7-10,12H,3-4,6,11,13H2,1-2H3
InChIKey :CMJSVJIGLBDCME-UHFFFAOYAP
SMILES :CCCCCC(=CC1=CC=CC=C1)COC(=O)C
cas number :7493-78-9
(EINECS) number :231-339-4
fema number :2064
coe number :216
jecfa number :677
fl. number :09.026
molar refractivity :76.30 ± 0.3 cm3
parachor :610.8 ± 4.0 cm3
index of refraction :1.522 ± 0.02
surface tension :35.7 ± 3.0 dyne/cm
density :0.986 ± 0.06 g/cm3
polarizability :30.25 ± 0.5 10-24cm3
XlogP : 5.10
XlogP3-AA : 4.90
molecular weight : 246.3446800 (IUPAC)
formula :C16 H22 O2
NMR Predictor :Predict
 
 
IUPAC name :[(E)-1-phenyloct-1-en-3-yl] acetate
InChI :InChI=1/C16H22O2/c1-3-4-6-11-16(18-14(2)17)13-12-15-9-7-5-8-10-15/h5,7-10,12-13,16H,3-4,6,11H2,1-2H3/b13-12+
InChIKey :PHOQNPPEIYLGSI-OUKQBFOZBV
SMILES :CCCCCC(\C=C\C1=CC=CC=C1)OC(=O)C
cas number :7493-78-9  (E)
molar refractivity :76.30 ± 0.3 cm3
parachor :610.8 ± 4.0 cm3
index of refraction :1.522 ± 0.02
surface tension :35.7 ± 3.0 dyne/cm
density :0.986 ± 0.06 g/cm3
polarizability :30.25 ± 0.5 10-24cm3
XlogP : 5.10
XlogP3-AA : 4.60
molecular weight : 246.3446800 (IUPAC)
formula :C16 H22 O2
NMR Predictor :Predict
 
 
IUPAC name :[(Z)-1-phenyloct-1-en-3-yl] acetate
InChI :InChI=1/C16H22O2/c1-3-4-6-11-16(18-14(2)17)13-12-15-9-7-5-8-10-15/h5,7-10,12-13,16H,3-4,6,11H2,1-2H3/b13-12-
SMILES :O=C(OC(/C=C\c1ccccc1)CCCCC)C
cas number :7493-78-9  (Z)
molar refractivity :76.30 ± 0.3 cm3
parachor :610.8 ± 4.0 cm3
index of refraction :1.522 ± 0.02
surface tension :35.7 ± 3.0 dyne/cm
density :0.986 ± 0.06 g/cm3
polarizability :30.25 ± 0.5 10-24cm3
XlogP : 5.10
XlogP3-AA : 4.60
molecular weight : 246.3446800 (IUPAC)
formula :C16 H22 O2
NMR Predictor :Predict
 
 
export tariff code :2915.39.9050
fda reg :172.515
Suppliers :
Penta :alpha-amylcinnamyl acetate
organoleptics :
odor type :floral
odor strength :low
odor description:
at 100.00 %.  		floral jasmin chocolate leather fruity balsam spicy cinnamyl
Luebke, William tgsc, (1992)
odor sample from :International Flavors & Fragrances Inc.
odor description:
Sweet, spicy, fruity and cinnamic with fatty, tropical nuances
Mosciano, Gerard P&F 22, No. 3, 47, (1997)
taste description:
at 15.00 ppm.  		Earthy, fruity, spicy, powdery and balsamic
Mosciano, Gerard P&F 22, No. 3, 47, (1997)
substantivity :400  Hour(s)
properties :
appearence :colorless to pale yellow clear oily liquid
assay : 97.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.95300 to 0.96100 @ 25.00 °C.
pounds per gallon - calc. : 7.930 to 7.996
specific gravity :0.95400 to 0.96200 @ 20.00 °C.
pounds per gallon - calc. : 7.947 to 8.014
refractive index :1.48700 to 1.49500 @ 20.00 °C.
boiling point : 353.00 to 354.00 °C. @ 760.00 mm Hg
acid value : 1.00  max.  KOH/g
vapor pressure :0.00064 mm/Hg @ 25.00 °C.
flash point :> 212.00  °F.  TCC  ( > 100.00 °C. )
logP (o/w) : 5.09
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 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 37/39 - Wear suitable gloves and eye/face protection.
Human experience : 8 % solution: no irritation or sensitization.
Oral Toxicity(LD50) : 
  Oral-Rat    >5000.00  mg/kg
RIFM (1974a)

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) :2.40 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA) :260.00 (μg/capita/day)
Structure Class :II
 
recommendation for alpha-amyl cinnamyl acetate fragrance usage levels up to :
  8.0000 % in the fragrance concentrate.
recommendation for alpha-amyl cinnamyl acetate flavor usage levels up to :
  15.0000 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-benzylideneheptyl acetate
(EINECS) number :231-339-4
chemidplus :7493-78-9
EPA Substance Registry Services :7493-78-9
 
[(E)-1-phenyloct-1-en-3-yl] acetate
 
[(Z)-1-phenyloct-1-en-3-yl] acetate
references :
 
2-benzylideneheptyl acetate
fl. number :09.026
jecfa number :677
pubchem :43144277
 
[(E)-1-phenyloct-1-en-3-yl] acetate
pubchem :166641
 
[(Z)-1-phenyloct-1-en-3-yl] acetate
Cosmetics :
Cosmetic uses : perfuming agents
other :
CosIng :cosmetic data
RIFM :listed
FMA :listed
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
 acetic acid alpha-amyl cinnamyl ester
 amyl cinnamic acetate
 amyl cinnamyl acetate
alpha-N-amyl-beta-phenyl acryl acetate
2-benzylidene-1-heptanol acetate
2-benzylidene-1-heptyl acetate
2-benzylideneheptyl acetate
alpha-pentyl cinnamyl acetate
2-(phenyl methylene) heptyl acetate
2-(phenyl methylene)-1-heptanol acetate
2-(phenyl methylene)-1-heptyl acetate
Similar Products:    note
alpha-amyl cinnamyl alcohol
alpha-amyl cinnamyl formate
alpha-amyl cinnamyl isovalerate
soluble in :
 alcohol
 water, 0.6559 mg/L @ 25C
insoluble in :
 water
potential blenders :    note
alpha-amyl cinnamyl alcoholFL/FR
 buchu mercaptanFL/FR
isobutyl cinnamateFL/FR
4-tert-butyl phenolCS
2-isobutyl quinolineFR
isobutyl quinolineFR
isobutyl quinolineFR
6-tert-butyl-meta-cresolFL/FR
 cadinadiene 
 cananga oilFL/FR
 cassis pentanoneFL/FR
 castoreum absoluteFL/FR
 cinnamyl acetateFL/FR
 cinnamyl alcoholFL/FR
 cinnamyl anthranilateFR
 cinnamyl benzoateFL/FR
 cinnamyl butyrateFL/FR
 cinnamyl cinnamateFL/FR
 cinnamyl hexanoateFL/FR
 cinnamyl isobutyrateFL/FR
 cinnamyl isovalerateFL/FR
 cinnamyl phenyl acetateFL/FR
 cinnamyl propionateFL/FR
 cinnamyl salicylate 
 cinnamyl tiglateFL/FR
 cinnamyl valerateFL/FR
 citronellolFL/FR
(±)-citronellolFL/FR
 cuminyl alcoholFL/FR
2,6-dimethoxy-4-vinyl phenolFL
 dimethyl octanolFL/FR
2,3-dimethyl pyrazineFL/FR
 ethyl (E,Z)-2,4-decadienoateFL/FR
 ethyl 3-hydroxyhexanoateFL/FR
 ethyl cinnamateFL/FR
3-ethyl pyridineFL/FR
 floral methanolFR
2-furfurylidene butyraldehydeFL
 genet absoluteFL/FR
 geranyl methyl tiglate 
 heptanal dimethyl acetalFL/FR
(Z)-3-hexen-1-yl cinnamateFR
2-hexylidene cyclopentanoneFL/FR
 lavender absoluteFL/FR
 leather cyclohexanolFR
 leather propionateFR
 linalyl cinnamateFL/FR
 maltyl isobutyrateFL/FR
 marine pyridineFR
 methyl 2-(methyl thio) butyrateFL
 methyl cedryl ketoneFL/FR
 methyl furfuracrylateFL
4-methyl guaiacolFL/FR
6-methyl quinolineFL/FR
 methyl thiomethyl butyrateFL
 octanal diethyl acetalFL/FR
 octyl cinnamateFR
 orris pyridineFR
 osmanthus absoluteFL/FR
 passiflora acetateFL/FR
 peru balsam oilFL/FR
 peru balsam resinoidFL/FR
 phenethyl acetateFL/FR
 phenoxyacetaldehyde 50% in benzyl alcoholFR
2-phenoxyethyl formateFR
 propyl 2-furan acrylateFL/FR
 propyl isobutyrateFL/FR
 rhodinyl isobutyrateFL/FR
 rose carboxylateFR
 saffron indenoneFL/FR
 tetrahydrofurfuryl cinnamateFL/FR
 thyme undecaneFR
isovaleraldehyde propylene glycol acetalFL/FR
 viridiflorolFL/FR
potential uses :
 aldehydic
 balsam
 chocolate cocoa
 cinnamon
 citrus
 floral
 honeysuckle chevrefeuille
 hyacinth jacinthe
 jasmin
 jonquil narcissus jonquilla
 leather
 lilac lilas syringa
 lily
 magnolia
 muguet lily of the valley
 reseda mignonette
 rose
 woody
natural occurrence in :    note
 not found in nature  

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