cinnamyl isovalerate
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Notes :
Tea rose modifier.
 
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IUPAC name :3-phenylprop-2-enyl 3-methylbutanoate
InChI :InChI=1/C14H18O2/c1-12(2)11-14(15)16-10-6-9-13-7-4-3-5-8-13/h3-9,12H,10-11H2,1-2H3
InChIKey :FOCMOGKCPPTERB-UHFFFAOYAZ
SMILES :CC(C)CC(=O)OCC=CC1=CC=CC=C1
cas number :140-27-2
(EINECS) number :205-407-9
fema number :2302
coe number :454
jecfa number :654
fl. number :09.459
molar refractivity :67.04 ± 0.3 cm3
parachor :531.2 ± 4.0 cm3
index of refraction :1.530 ± 0.02
surface tension :36.0 ± 3.0 dyne/cm
density :1.006 ± 0.06 g/cm3
polarizability :26.57 ± 0.5 10-24cm3
XlogP : 3.10
XlogP3 : 3.90
molecular weight : 218.2915200 (IUPAC)
formula :C14 H18 O2
NMR Predictor :Predict
 
 
IUPAC name :[(E)-3-phenylprop-2-enyl] 2-methylbutanoate
InChI :InChI=1/C14H18O2/c1-12(2)11-14(15)16-10-6-9-13-7-4-3-5-8-13/h3-9,12H,10-11H2,1-2H3/b9-6+
InChIKey :FOCMOGKCPPTERB-RMKNXTFCBF
SMILES :CC(C)CC(=O)OC/C=C/C1=CC=CC=C1
cas number :69121-78-4
fema number :2302
coe number :454
molar refractivity :62.40 ± 0.3 cm3
parachor :491.4 ± 4.0 cm3
index of refraction :1.535 ± 0.02
surface tension :36.2 ± 3.0 dyne/cm
density :1.019 ± 0.06 g/cm3
polarizability :24.74 ± 0.5 10-24cm3
XlogP : 3.10
XlogP3 : 3.90
molecular weight : 218.2915200 (IUPAC)
formula :C14 H18 O2
NMR Predictor :Predict
 
 
export tariff code :2915.60.0000
fda reg :172.515
Suppliers :
Cargill :CINNAMYL ISOVALERATE
natural, Kosher
Odor:  Spicy, Floral, Fruity
Fleurchem :cinnamyl isovalerate
natural
Frutarom :CINNAMYL ISOVALERATE
≥98.00%, NI, Kosher
Odor:  Fruity, Green, Rose, Spicy, Sweet.
Suggested Uses: Apricot, Bakery, Cherry, Dairy Products, Hard Fruits, Peach, Soft Fruits, Strawberry
Inoue :CINNAMYL ISOVALERATE
Penta :cinnamyl isovalerate
Vigon :Cinnamyl Isovalerate
Odor:  SPICY, FLORAL, FRUITY
organoleptics :
odor type :fermented
odor strength :medium
odor description:
at 100.00 %.  		sweet spice melon cherry green apple
Luebke, William tgsc, (1985)
odor sample from :Elan Chemical, Inc.
odor description:
at 1.00 %.  		Sour, fermented and winey, yeasty with woody and fruity nuances
Mosciano, Gerard P&F 25, No. 4, 71, (2000)
taste description:
at 1.00 - 10.00 ppm.  		Fruity, winey, fermented with pear, honey blueberry nuances
Mosciano, Gerard P&F 25, No. 4, 71, (2000)
substantivity :100  Hour(s)
properties :
appearence :colorless to pale yellow clear liquid
assay : 95.00 to 100.00 %   sum of isomers
Food Chemicals Codex Listed :Yes
specific gravity :0.99100 to 0.99600 @ 25.00 °C.
pounds per gallon - calc. : 8.246 to 8.288
refractive index :1.51800 to 1.52400 @ 20.00 °C.
boiling point : 313.00 to 315.00 °C. @ 760.00 mm Hg
acid value : 1.00  max.  KOH/g
vapor density :7.5 ( Air = 1 )
flash point :> 212.00  °F.  TCC  ( > 100.00 °C. )
logP (o/w) : 4.03
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 : 2 % solution: no irritation or sensitization.
Oral Toxicity(LD50) : 
  Oral-Rat    5000.00  mg/kg
Food and Cosmetics Toxicology. Vol. 12, Pg. 857, 1974.

Dermal Toxicity(LD50) : 
  Skin-Rabbit  >5000.00  mg/kg
Food and Cosmetics Toxicology. Vol. 12, Pg. 857, 1974.

Inhalation Toxicity(LC50) : 
  Not determined
 
safety in use :
Category :flavor and fragrance agents
Maximised Survey-derived Daily Intakes (MSDI-EU) :3.90 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA) :8.00 (μg/capita/day)
Structure Class :I
 
maximum skin levels for fine fragrances :
  0.0020 %   and are based on the assumption that the fragrance mixture is used at 20% in a consumer product (IFRA Use Level Survey).  (IFRA, 2001)
recommendation for cinnamyl isovalerate fragrance usage levels up to :
  4.0000 % in the fragrance concentrate.
use level in formulae for use in cosmetics :
  0.0300 %
dermal systemic exposure in cosmetic products :
 0.0008 mg/kg/day  (IFRA, 2001)
recommendation for cinnamyl isovalerate flavor usage levels up to :
  30.0000 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
 
 
 
 
3-phenylprop-2-enyl 3-methylbutanoate
(EINECS) number :205-407-9
RTECS :EK7902515 for cas# 140-27-2
chemidplus :140-27-2
EPA Substance Registry Services :140-27-2
 
 
 
[(E)-3-phenylprop-2-enyl] 2-methylbutanoate
RTECS :EK7902515 for cas# 69121-78-4
chemidplus :000140272
EPA Substance Registry Services :69121-78-4
dtp/nci :46141
references :
 
3-phenylprop-2-enyl 3-methylbutanoate
fl. number :09.459
jecfa number :654
pubchem :43118390
 
[(E)-3-phenylprop-2-enyl] 2-methylbutanoate
NIST Chemistry WebBook :20969766
pubchem :197329
Cosmetics :
Cosmetic uses : perfuming agents
other :
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
RIFM :listed
FMA :listed
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
 cinnamyl 3-methyl butanoate
 cinnamyl 3-methyl butyrate
 cinnamyl isovalerianate
3-methyl butanoic acid 3-phenyl-2-propenyl ester
3-phenyl allyl 3-methyl butanoate
3-phenyl allyl isovalerate
3-phenyl-2-propen-1-yl 3-methyl butanoate
3-phenyl-2-propenyl 3-methyl butanoate
3-phenylprop-2-enyl 3-methylbutanoate
isovaleric acid cinnamyl ester
Similar Products:    note
 allyl valerate
 allyl isovalerate
 amyl valerate
 amyl isovalerate
isoamyl valerate
isoamyl isovalerate
para-anisyl isovalerate
para-anisyl valerate
 benzyl valerate
 benzyl isovalerate
 bornyl valerate
 bornyl isovalerate
(-)-bornyl isovalerate
isobornyl isovalerate
S-sec-butyl thioisovalerate
 butyl valerate
 butyl isovalerate
isobutyl valerate
isobutyl isovalerate
 carvyl isovalerate
 cinnamyl valerate
 citronellyl valerate
 citronellyl isovalerate
para-cresyl valerate
para-cresyl isovalerate
 cyclohexyl valerate
 cyclohexyl isovalerate
 cyclotene isovalerate
 decyl valerate
 decyl isovalerate
 ethyl valerate
 ethyl isovalerate
 eugenyl isovalerate
 furfuryl isovalerate
 furfuryl valerate
 geranyl valerate
 geranyl isovalerate
(E)-2-hepten-1-yl isovalerate
 heptyl isovalerate
sec-heptyl isovalerate
 heptyl valerate
(E)-2-hexen-1-yl valerate
(E)-2-hexen-1-yl isovalerate
(Z)-3-hexen-1-yl valerate
(Z)-3-hexen-1-yl isovalerate
 hexyl valerate
 hexyl isovalerate
 linalyl valerate
 linalyl isovalerate
 menthyl valerate
 menthyl isovalerate
 methyl 2-methyl valerate
 methyl 4-methyl valerate
2-methyl butyl isovalerate
4-methyl pentyl isovalerate
 methyl thio isovalerate
 methyl valerate
 methyl isovalerate
 myrtenyl isovalerate
 neryl isovalerate
 nonyl isovalerate
 nonyl valerate
 octyl valerate
 octyl isovalerate
 phenethyl isovalerate
2-phenethyl valerate
3-phenyl propyl isovalerate
 phenyl propyl valerate
S-prenyl thioisovalerate
isopropyl thioisovalerate
 propyl valerate
 propyl isovalerate
isopropyl valerate
isopropyl isovalerate
 rhodinyl isovalerate
 terpinyl isovalerate
 terpinyl valerate
soluble in :
 alcohol
 fixed oils
 water, 8.282 mg/L @ 25C
insoluble in :
 water
 propylene glycol
 glycerin
potential blenders :    note
 allyl nonanoateFL/FR
isoamyl 2-methyl butyrateFL/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
isobutyl acetoacetateFL/FR
isobutyl alcoholFL
 butyl angelateFL/FR
 butyl anthranilateFL/FR
isobutyl cinnamateFL/FR
 butyl hexanoateFL/FR
 butyl undecylenateFL/FR
isobutyraldehyde propylene glycol acetalFL
 cinnamyl alcoholFL/FR
 cinnamyl butyrateFL/FR
 clary sage concreteFL/FR
 cognac oil greenFL/FR
 cognac oil whiteFL/FR
 diethyl 1-malateFL
 diethyl laevo-tartrateFL
 diethyl malateFL
 diethyl malonateFL/FR
 diethyl sebacateFL/FR
isodihydrolavandulalFL/FR
 diisoamyl thiomalateFL
 dimethyl anthranilateFL/FR
 ethyl (E)-2-decenoateFL/FR
 ethyl 2-methyl butyrateFL/FR
 ethyl 3,5,5-trimethyl hexanoateFR
 ethyl acetoacetateFL/FR
 ethyl aconitateFL
 ethyl chrysanthemateFR
 ethyl cinnamateFL/FR
 ethyl heptanoateFL/FR
 ethyl nonanoateFL/FR
 ethyl octanoateFL/FR
2-ethyl-4-butanolFL/FR
 farnesyl acetoneFL/FR
 geranyl acetoacetateFL/FR
 geranyl isovalerateFL/FR
 green acetateFR
2-hexanolFL/FR
(E)-2-hexen-1-al diethyl acetalFL
2-hexen-1-al diethyl acetalFL
(Z)-3-hexen-1-yl 2-methyl butyrateFL/FR
(Z)-3-hexen-1-yl butyrateFL/FR
(Z)-3-hexen-1-yl cinnamateFR
 hexyl 2-butenoateFL/FR
 hexyl acetateFL/FR
 hexyl isobutyrateFL/FR
 hexyl phenyl acetateFL/FR
 linalyl cinnamateFL/FR
 melon carboxaldehydeFR
 melon valerateFL/FR
 methyl 2-methyl butyrateFL/FR
 methyl decanoateFL/FR
 methyl furfuracrylateFL
 methyl hydrocinnamateFL/FR
 methyl nonanoateFL
2-methyl-1-butanolFL/FR
4-methyl-2-penten-1-alFL
2,4-nonadien-1-olFL/FR
(E,Z)-3,6-nonadien-1-yl acetateFL/FR
3,6-nonadien-1-yl acetateFL/FR
(Z)-3-nonen-1-olFL/FR
3-octen-2-oneFL/FR
2-octen-4-oneFL/FR
 octyl cinnamateFR
2-pentanoneFL/FR
 peru balsam oilFL/FR
 phenethyl butyrateFL/FR
 phenethyl pivalateFL/FR
 phenethyl senecioateFL/FR
2-phenoxyethyl formateFR
 phenoxyethyl isobutyrateFL/FR
 propionaldehydeFL
 propyl 2,4-decadienoateFL/FR
 propyl heptanoateFL/FR
 propyl nonanoateFL/FR
 raspberry ketone acetateFL/FR
 sorbyl butyrateFL/FR
 sorbyl propionateFL/FR
 terpinyl cinnamateFL/FR
 tetrahydrofurfuryl cinnamateFL/FR
 watermelon ketoneFR
potential uses :
 apple
 apricot
 blueberry
 bread
 cherry
 grape
 maple
 melon watermelon muskmelon cantaloupe
 nut walnut
 peach
 pear
 pepper tabasco pepper
 pineapple
 plum
 rose
 rose tea rose
 spice
 strawberry
natural occurrence in :    note
data pagechampaca concrete @ 0.01% S

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