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isoamyl (E)-cinnamate

flavor and fragrance agents
2D:
3D:
CAS Number: 85180-66-1
FDA UNII: AB60R20S7J
Category: flavor and fragrance agents
IUPAC Name: isoamyl (E)-cinnamate
InChI : InChI=1/C14H18O2/c1-12(2)10-11-16-14(15)9-8-13-6-4-3-5-7-13/h3-9,12H,10-11H2,1-2H3/b9-8+
Std.InChI: InChI=1S/C14H18O2/c1-12(2)10-11-16-14(15)9-8-13-6-4-3-5-7-13/h3-9,12H,10-11H2,1-2H3/b9-8+
InChIKey : JFHCDEYLWGVZMX-CMDGGOBGBA
Std.InChIKey: JFHCDEYLWGVZMX-CMDGGOBGSA-N
SMILES : CC(C)CCOC(=O)/C=C/C1=CC=CC=C1
Molar Refractivity : 67.04 ± 0.3 cm3 (est)
Parachor : 531.2 ± 4.0 cm3 (est)
Index of Refraction : 1.530 ± 0.02 (est)
Surface Tension : 36.0 ± 3.0 dyne/cm (est)
Density : 1.006 ± 0.06 g/cm3 (est)
Polarizability : 26.57 ± 0.5 10-24cm3 (est)

US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:

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Physical Properties:

Appearance:colorless to pale yellow clear liquid (est)
Assay: 95.00 to 100.00
Food Chemicals Codex Listed: No
Specific Gravity:0.99200 to 0.99700 @ 25.00 °C.
Pounds per Gallon - (est).: 8.254 to 8.296
Refractive Index:1.53300 to 1.54100 @ 20.00 °C.
Boiling Point: 310.00 to 311.00 °C. @ 760.00 mm Hg (est)
Vapor Pressure:0.001000 mmHg @ 25.00 °C. (est)
Flash Point:> 200.00 °F. TCC ( > 93.33 °C. )
logP (o/w): 4.340 (est)
Soluble in:
alcohol
water, 8.282 mg/L @ 25 °C (est)
Insoluble in:
water

Cosmetic Information:

None found

Suppliers:

None found

Safety Information:

Hazards identification
Classification of the substance or mixture
GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)
None found.
GHS Label elements, including precautionary statements
Pictogram
Hazard statement(s)
None found.
Precautionary statement(s)
None found.
Oral/Parenteral Toxicity:
Not determined
Dermal Toxicity:
Not determined
Inhalation Toxicity:
Not determined

Safety in Use Information:

Category:
flavor and fragrance agents
RIFM Fragrance Material Safety Assessment: Search
IFRA Code of Practice Notification of the 49th Amendment to the IFRA Code of Practice

Safety References:

EPI System: View
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :5273467
National Institute of Allergy and Infectious Diseases:Data
3-methylbutyl (E)-3-phenylprop-2-enoate
Chemidplus:0085180661
RTECS:UD3656100 for cas# 85180-66-1

References:

3-methylbutyl (E)-3-phenylprop-2-enoate
NIST Chemistry WebBook:Search Inchi
Pubchem (cid):5273467
Pubchem (sid):135019761

Other Information:

(IUPAC):Atomic Weights of the Elements 2011 (pdf)
Videos:The Periodic Table of Videos
tgsc:Atomic Weights use for this web site
(IUPAC):Periodic Table of the Elements
CHEMBL:View
HMDB (The Human Metabolome Database):Search
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View

Potential Blenders and core components :

For Odor
No odor group found for these
(E)-5-
nonen-2-one
FL/FR
balsamic
balsamic
2-
acetyl furan
FL/FR
amyl cinnamate
FL/FR
amyl phenyl acetate
FL/FR
butyl cinnamate
FL/FR
caramellic
fenugreek oleoresin
FL/FR
chocolate
iso
amyl phenyl acetate
FL/FR
chocolate pyrazine A
FL/FR
cocoa hexenal
FL/FR
cocoa oleoresin
FL/FR
cocoa pentenal
FL/FR
2,6-
dimethyl pyrazine
FL/FR
2,5-
dimethyl pyrazine
FL/FR
2-
methoxypyrazine
FL/FR
2,4,5-
trimethyl thiazole
FL/FR
cocoa
2-iso
butyl-3,5-(and 3,6)-dimethyl pyrazine
FL/FR
2-
methyl butyraldehyde
FL/FR
ethereal
iso
propyl formate
FL/FR
propyl formate
FL/FR
fermented
3-
methyl-1-pentanol
FL/FR
valeraldehyde
FL/FR
floral
iso
amyl salicylate
FL/FR
iso
butyl salicylate
FL/FR
champaca absolute
FR
alpha-
damascone
FL/FR
2-
ethyl hexyl salicylate
FR
ethyl phenyl acetate
FL/FR
iso
eugenyl ethyl acetal
FR
geranyl phenyl acetate
FL/FR
beta-
ionone
FL/FR
orris rhizome resinoid (iris pallida)
FL/FR
phenethyl salicylate
FL/FR
phenyl amyl alcohol
FL/FR
rose carboxylate
FR
tetrahydroionyl acetate
FR
tobacco flower absolute
FR
fruity
3-
benzyl-4-heptanone
FL/FR
berry hexanoate
FR
butyl 2-methyl butyrate
FL/FR
iso
butyl anthranilate
FL/FR
butyl anthranilate
FL/FR
butyl hexanoate
FL/FR
ethyl 2-hydroxy-3-methyl valerate
FL/FR
ethyl levulinate
FL/FR
ethyl methyl-para-tolyl glycidate
FL/FR
heliotropyl isobutyrate
FL/FR
beta-
ionone epoxide
FL/FR
methyl 2-methyl valerate
FL/FR
methyl heptanoate
FL/FR
3-
nonen-2-one
FL/FR
osmanthus flower absolute
FL/FR
iso
propenyl acetate
FL/FR
styralyl butyrate
FL/FR
vanilla carboxylate
FL/FR
green
(Z)-3-
hexen-1-yl 2-methyl butyrate
FL/FR
phenyl acetaldehyde
FL/FR
thiogeraniol
FL/FR
herbal
hexyl salicylate
FL/FR
gamma-
valerolactone
FL/FR
mentholic
menthyl acetate racemic
FL/FR
musty
cocoa butenal
FL/FR
nutty
3,6-
cocoa pyrazine
FL/FR
2,6-
lutidine
FL/FR
2-
methyl pyrazine
FL/FR
2,3,5,6-
tetramethyl pyrazine
FL/FR
2,3,5-
trimethyl pyrazine
FL/FR
vinyl sulfurol
FL/FR
roasted
fenugreek resinoid
FL/FR
soapy
ambrettolide
FL/FR
spicy
amyl isoeugenol
FR
benzyl isoeugenol
FL/FR
iso
cyclogeraniol (IFF)
FR
dianthus ethone
FR
ethyl isoeugenol
FL/FR
iso
eugenol
FL/FR
eugenyl acetate
FL/FR
iso
eugenyl acetate
FL/FR
eugenyl phenyl acetate
FL/FR
methyl eugenol
FR
methyl isoeugenol
FL/FR
sulfurous
blackberry thiophenone
FL/FR
buchu mercaptan
FL/FR
waxy
(E)-2-
octen-1-yl butyrate
FL/FR
phenethyl octanoate
FL/FR
woody
dihydro-beta-ionol
FL/FR
patchouli ethanone
FR
For Flavor
No flavor group found for these
allyl tiglate
FL
amyl phenyl acetate
FL/FR
blackberry thiophenone
FL/FR
butyl cinnamate
FL/FR
2-iso
butyl-3,5-(and 3,6)-dimethyl pyrazine
FL/FR
2(4)-iso
butyl-4(2),6-dimethyl dihydro-4H-1,3,5-dithiazine
FL
chocolate pyrazine A
FL/FR
chocolate pyrazine B
FL
dihydro-beta-ionol
FL/FR
4,5-
dimethyl-2-ethyl thiazole
FL
ethyl 2-hydroxy-3-methyl valerate
FL/FR
eugenyl phenyl acetate
FL/FR
beta-
ionone epoxide
FL/FR
menthyl acetate racemic
FL/FR
2-
methoxypyrazine
FL/FR
(E)-5-
nonen-2-one
FL/FR
(E)-2-
octen-1-yl butyrate
FL/FR
(E)-2-
octen-4-ol
FL
peanut dithiazine
FL
phenyl amyl alcohol
FL/FR
balsamic
balsamic
amyl cinnamate
FL/FR
bitter
methyl ethoxypyrazine
FL
brown
fenugreek oleoresin
FL/FR
caramellic
fenugreek resinoid
FL/FR
chocolate
cocoa oleoresin
FL/FR
cocoa propanal
FL
cocoa
butyraldehyde
FL
cocoa hexenal
FL/FR
cooling
iso
butyl salicylate
FL/FR
ethereal
iso
propenyl acetate
FL/FR
floral
iso
amyl phenyl acetate
FL/FR
cocoa pentenal
FL/FR
geranyl phenyl acetate
FL/FR
orris rhizome resinoid (iris pallida)
FL/FR
fruity
3-
benzyl-4-heptanone
FL/FR
butyl 2-methyl butyrate
FL/FR
butyl anthranilate
FL/FR
iso
butyl anthranilate
FL/FR
butyl hexanoate
FL/FR
alpha-
damascone
FL/FR
ethyl 3-oxohexanoate
FL
ethyl levulinate
FL/FR
ethyl methyl-para-tolyl glycidate
FL/FR
heliotropyl isobutyrate
FL/FR
methyl 2-methyl valerate
FL/FR
methyl heptanoate
FL/FR
osmanthus flower absolute
FL/FR
phenethyl octanoate
FL/FR
propyl formate
FL/FR
iso
propyl formate
FL/FR
styralyl butyrate
FL/FR
vanilla carboxylate
FL/FR
fusel
2-
methyl butyraldehyde
FL/FR
green
iso
amyl salicylate
FL/FR
cocoa butenal
FL/FR
2-
ethyl butyraldehyde
FL
(Z)-3-
hexen-1-yl 2-methyl butyrate
FL/FR
thiogeraniol
FL/FR
herbal
hexyl salicylate
FL/FR
honey
ethyl phenyl acetate
FL/FR
phenyl acetaldehyde
FL/FR
meaty
2,6-
dimethyl pyrazine
FL/FR
medicinal,
phenethyl salicylate
FL/FR
musty
2,5-
dimethyl pyrazine
FL/FR
propionaldehyde
FL
2,3,5-
trimethyl pyrazine
FL/FR
nutty
2-
acetyl furan
FL/FR
3,6-
cocoa pyrazine
FL/FR
2,4-
dimethyl-5-vinyl thiazole
FL
2,6-
lutidine
FL/FR
2-
methyl pyrazine
FL/FR
2,3,5,6-
tetramethyl pyrazine
FL/FR
2,4,5-
trimethyl thiazole
FL/FR
vinyl sulfurol
FL/FR
oily
3-
nonen-2-one
FL/FR
soapy
ambrettolide
FL/FR
spicy
benzyl isoeugenol
FL/FR
ethyl isoeugenol
FL/FR
iso
eugenol
FL/FR
eugenyl acetate
FL/FR
iso
eugenyl acetate
FL/FR
methyl isoeugenol
FL/FR
sulfurous
buchu mercaptan
FL/FR
tonka
gamma-
valerolactone
FL/FR
whiskey
3-
methyl-1-pentanol
FL/FR
winey
valeraldehyde
FL/FR
woody
beta-
ionone
FL/FR

Potential Uses:

FRamber
FRapricot
FRbalsam
FRberry
FRcarnation
FLchocolate cocoa
FRfloral
FRhoney
FRorchid
FRoriental
FRpeach
FRspice

Occurrence (nature, food, other):

cinnamon
Search PMC Picture

Synonyms:

isoamyl (E)-3-phenyl propenoate
isoamyl (E)-beta-phenyl acrylate
isoamyl trans-3-phenyl propenoate
isoamyl trans-beta-phenyl acrylate
isoamyl trans-cinnamate
(E)-cinnamic acid isoamyl ester
trans-cinnamic acid isoamyl ester
(E)-cinnamic acid isopentyl ester
trans-cinnamic acid isopentyl ester
3-methyl butyl (E)-3-phenyl-2-propenoate
3-methyl butyl trans-3-phenyl-2-propenoate
3-methylbutyl (E)-3-phenylprop-2-enoate
3-methylbutyl trans-3-phenylprop-2-enoate
isopentyl (E)-3-phenyl acrylate
isopentyl (E)-3-phenyl propenoate
isopentyl (E)-beta-phenyl acrylate
isopentyl (E)-cinnamate
isopentyl (trans-3-phenyl acrylate
isopentyl alcohol (E)-cinnamate
isopentyl alcoholtrans-cinnamate
isopentyl trans-3-phenyl propenoate
isopentyl trans-beta-phenyl acrylate
isopentyl trans-cinnamate

Articles:

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