alpha-amyl cinnamaldehyde dimethyl acetal
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Notes :
Fixer in jasmin.
 
Right Click Picture For More Options. (Safari 1.2 (v125) Compatible).
 
IUPAC name :2-(dimethoxymethyl)hept-1-enylbenzene
InChI :InChI=1/C16H24O2/c1-4-5-7-12-15(16(17-2)18-3)13-14-10-8-6-9-11-14/h6,8-11,13,16H,4-5,7,12H2,1-3H3
InChIKey :QCHZKUPVENJLAW-UHFFFAOYAI
SMILES :CCCCCC(=CC1=CC=CC=C1)C(OC)OC
cas number :91-87-2
(EINECS) number :202-104-3
fema number :2062
coe number :47
jecfa number :681
fl. number :06.013
molar refractivity :77.86 ± 0.3 cm3
parachor :621.6 ± 4.0 cm3
index of refraction :1.513 ± 0.02
surface tension :33.2 ± 3.0 dyne/cm
density :0.959 ± 0.06 g/cm3
polarizability :30.86 ± 0.5 10-24cm3
XlogP : 4.40
XlogP3-AA : 4.90
molecular weight : 248.3605600 (IUPAC)
formula :C16 H24 O2
NMR Predictor :Predict
 

 
IUPAC name :[(E)-2-(dimethoxymethyl)hept-1-enyl]benzene
InChI :InChI=1/C16H24O2/c1-4-5-7-12-15(16(17-2)18-3)13-14-10-8-6-9-11-14/h6,8-11,13,16H,4-5,7,12H2,1-3H3/b15-13+
InChIKey :QCHZKUPVENJLAW-FYWRMAATBQ
SMILES :CCCCC/C(=C\C1=CC=CC=C1)/C(OC)OC
cas number :91-87-2  (E)
molar refractivity :77.86 ± 0.3 cm3
parachor :621.6 ± 4.0 cm3
index of refraction :1.513 ± 0.02
surface tension :33.2 ± 3.0 dyne/cm
density :0.959 ± 0.06 g/cm3
polarizability :30.86 ± 0.5 10-24cm3
XlogP : 4.40
XlogP3-AA : 4.90
molecular weight : 248.3605600 (IUPAC)
formula :C16 H24 O2
NMR Predictor :Predict
 

 
IUPAC name :[(Z)-2-(dimethoxymethyl)hept-1-enyl]benzene
InChI :InChI=1/C16H24O2/c1-4-5-7-12-15(16(17-2)18-3)13-14-10-8-6-9-11-14/h6,8-11,13,16H,4-5,7,12H2,1-3H3/b15-13-
InChIKey :QCHZKUPVENJLAW-SQFISAMPBH
SMILES :CCCCC/C(=C/C1=CC=CC=C1)/C(OC)OC
cas number :91-87-2  (Z)
molar refractivity :77.86 ± 0.3 cm3
parachor :621.6 ± 4.0 cm3
index of refraction :1.513 ± 0.02
surface tension :33.2 ± 3.0 dyne/cm
density :0.959 ± 0.06 g/cm3
polarizability :30.86 ± 0.5 10-24cm3
XlogP : 4.40
XlogP3-AA : 4.90
molecular weight : 248.3605600 (IUPAC)
formula :C16 H24 O2
NMR Predictor :Predict
 

 
export tariff code :2911.00.5000
fda reg :172.515

Suppliers :
Berje :Amyl Cinnamic Aldehyde Dimethyl Acetal
Inoue :2-AMYL CINNAMALDEHYDE DIMETHYL ACETATE
Nanjing :benzene,[2-(dimethoxymethyl)-1-heptenyl]-
Penta :alpha-amyl cinnamaldehyde dimethyl acetal
Sigma-Aldrich-SAFC :a-Amylcinnamaldehyde dimethyl acetal
97%, mixture of isomers
Odor:  jasmine; lemon; lily; green

organoleptics :
odor type :floral
odor strength :medium
odor description :¹
at 100.00 %.  
bland jasmin lily green lemon
odor sample from :International Flavors & Fragrances Inc.
substantivity :16  Hour(s)

properties :
appearence :colorless to pale yellow clear liquid
assay : 97.00 to 100.00 %   sum of isomers
Food Chemicals Codex Listed :No
specific gravity :0.95300 to 0.96300 @ 25.00 °C.
pounds per gallon - calc. : 7.930 to 8.013
specific gravity :0.95400 to 0.96400 @ 20.00 °C.
pounds per gallon - calc. : 7.947 to 8.031
refractive index :1.50800 to 1.51300 @ 20.00 °C.
boiling point : 300.00 °C. @ 760.00 mm Hg
acid value : 1.00  max.  KOH/g
flash point : 198.00  °F.  TCC  ( 92.22 °C. )
logP (o/w) : 5.37

safety :
most important hazard(s) :Xi - Irritant
  R 36/37/38 - Irritating to eyes, respiratory system, and skin.
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
Food and Cosmetics Toxicology. Vol. 13, Pg. 711, 1975.

Dermal Toxicity(LD50) :
  Skin-Rabbit  >5000.00  mg/kg
Food and Cosmetics Toxicology. Vol. 13, Pg. 711, 1975.

Inhalation Toxicity(LC50) :
  Not determined
 

safety in use :
Maximised Survey-derived Daily Intakes (MSDI-EU) :0.012 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA) :0.007 (μg/capita/day)
Structure Class :II
 
recommendation for alpha-amyl cinnamaldehyde dimethyl acetal usage levels up to :
  8.0000 % in the fragrance concentrate.
recommendation for alpha-amyl cinnamaldehyde dimethyl acetal usage levels up to :
  2.0000 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-(dimethoxymethyl)hept-1-enylbenzene
(EINECS) number :202-104-3
RTECS :GD6837500 for 91-87-2
chemidplus :91-87-2
EPA Substance Registry Services :91-87-2
 [(E)-2-(dimethoxymethyl)hept-1-enyl]benzene
 [(Z)-2-(dimethoxymethyl)hept-1-enyl]benzene

references :
 2-(dimethoxymethyl)hept-1-enylbenzene
fl. number :06.013
jecfa number :681
pubchem :43119464
 [(E)-2-(dimethoxymethyl)hept-1-enyl]benzene
pubchem :203619
 [(Z)-2-(dimethoxymethyl)hept-1-enyl]benzene
pubchem :40870501

Cosmetics :
Cosmetic uses : perfuming agents

other :
reference : Luebke, William tgsc, (1989)¹
CosIng :cosmetic data
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
alpha-N-amyl cinnamal dimethyl acetal
alpha-N-amyl-beta-phenyl acrolein dimethyl acetal
1,1-dimethoxy-2-amyl-3-phenyl-2-propene
1,1-dimethoxy-2-benzylidene heptane
2-(dimethoxymethyl)-1-phenyl-1-heptene
2-(dimethoxymethyl)hept-1-enylbenzene
alpha-pentyl cinnamaldehyde dimethyl acetal

soluble in :
 alcohol

insoluble in :
 water

stability :
 alkalis
 amines
 ammonia

(odor and/or flavor) blends with :
 amyl benzoate
alpha-amyl cinnamyl acetate
alpha-amyl cinnamyl alcohol
 benzyl acetone
 benzyl anthranilate
 benzyl phenyl acetate
 benzyl propionate
 bois de rose oil
alpha-butyl cinnamaldehyde
 cinnamyl formate
 citronellyl acetate
 citronellyl ethoxalate
 citronellyl oxyacetaldehyde
 citronellyl propionate
 citrus ocimenol
 coranol
para-cresyl isobutyrate
para-cresyl phenyl acetate
para-cresyl propionaldehyde
 cubeb oil
 cumin carbinol
 cyclamen aldehyde / methyl anthranilate schiff's base
 cyclamen homoaldehyde
 cyclohexyl ethyl alcohol
 cyclohexyl propanol
2-decalinol
3-decanone
(Z)-4-decen-1-al
2-decen-1-al
 dihydrolinalool
 dimethyl benzyl carbinol
 dimethyl benzyl carbinyl butyrate
 dimethyl benzyl carbinyl formate
6,8-dimethyl-2-nonanol
3,6-dimethyl-3-octanol
 ethyl linalool
 ethyl linalyl acetal
 ethyl linalyl acetate
 ethyl linalyl ether
 ethyl methyl-para-tolyl glycidate
(E,E)-farnesol
 floral butanal
 floral pyranol
 freesia acetate
 gardenia decalone
 geranium oil
 geranyl acetone
 geranyl isobutyrate
 grapefruit pentanol
 hawthorn ethanol
(E,E)-2,4-hexadien-1-al
(Z)-3-hexen-1-yl salicylate
alpha-hexyl cinnamaldehyde
 ho leaf oil
 ho wood oil
 honeysuckle absolute
 hydroxycitronellal
 hydroxycitronellal / methyl anthranilate schiff's base
 hydroxycitronellal diethyl acetal
 hydroxycitronellal dimethyl acetal
 hydroxycitronellol
 ivy dioxolane
 jasimia
 jasmin absolute
 jasmin absolute concrete india
 jasmin absolute concrete italy
 jasmin absolute pommade
 jasmin acetate
 jasmin cyclopentanol
 jasmin pyranol
 jasmin sambac absolute egypt
para-jasmone
 jonquil absolute
 leerall
 leerall / methyl anthranilate schiff's base
 lily pentanal
 lily propanol
 lilyall
 lilyall / methyl anthranilate schiff's base
 linalool
dextro-linalool
laevo-linalool
 linalool oxide
 linalyl anthranilate
 linalyl benzoate
 linalyl cinnamate
 linalyl propionate
 magnolia cyclohexanol
 magnolia decadienal
 mandarin oil uruguay
 methoxycitronellal
 methyl dihydrojasmonate
para-methyl hydratropaldehyde
2-methyl octanal
 methyl octine carbonate
 mimosa absolute
 muguet butanal
 muguet butanol
 muguet carbaldehyde
 muguet carbinol
 muguet carboxaldehyde
 muguet ethanol
 muguet nitrile
 muguet octadienol
 muguet propanol
 muguet shiseol
 muguet undecadienal
 myrmac aldehyde
 neroli oil
 nerolidol
 nonanal
 octanal dimethyl acetal
 octyl phenyl acetate
 orange leaf absolute
 ozone propanal
 papaya isobutyrate
 penten-1-yl cyclopentanone
 phenyl glycol diacetate
2-phenyl propionaldehyde ethylene glycol acetal
1-phenyl propyl butyrate
 rose butanoate
 styralyl butyrate
 sweet pea absolute
alpha-terpineol
alpha-terpinyl anthranilate
 tetrahydrolinalool
 tetrahydromyrcenol
 tricyclodecenyl acetate
 undecanal dimethyl acetal
 undecanol
 wallflower absolute
 ylang ylang oil

(odor and/or flavor) used in :
 apple
 floral
 green
 jonquil narcissus jonquilla
 natural
 petal flower petal
 wallflower giroflee

natural occurrence in :
not found in nature



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