cinnamyl isobutyrate
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IUPAC name :3-phenylprop-2-enyl 2-methylpropanoate
InChI :InChI=1/C13H16O2/c1-11(2)13(14)15-10-6-9-12-7-4-3-5-8-12/h3-9,11H,10H2,1-2H3
InChIKey :KLKQSZIWHVEARN-UHFFFAOYAB
SMILES :CC(C)C(=O)OCC=CC1=CC=CC=C1
cas number :103-59-3
(EINECS) number :203-126-6
beilstein number :3130772
fema number :2297
coe number :496
jecfa number :653
fl. number :09.470
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-AA : 3.30
molecular weight : 204.2649400 (IUPAC)
formula :C13 H16 O2
NMR Predictor :Predict
 
 
IUPAC name :[(E)-3-phenylprop-2-enyl] 2-methylpropanoate
InChI :InChI=1/C13H16O2/c1-11(2)13(14)15-10-6-9-12-7-4-3-5-8-12/h3-9,11H,10H2,1-2H3/b9-6+
InChIKey :KLKQSZIWHVEARN-RMKNXTFCBH
SMILES :CC(C)C(=O)OC/C=C/C1=CC=CC=C1
cas number :103-59-3  (E)
fema number :2297
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-AA : 3.30
molecular weight : 204.2649400 (IUPAC)
formula :C13 H16 O2
NMR Predictor :Predict
 
 
export tariff code :2915.60.0000
fda reg :172.515
Suppliers :
Advanced Biotech :cinnamyl isobutyrate
97% min. natural
Odor:  Fruity, balsam
Apple :Cinnamyl isobutyrate
Berje :Cinnamyl iso Butyrate
Cargill :CINNAMYL ISOBUTYRATE (EU NAT)
natural, Kosher
Odor:  Sweet, Balsamic, Fruity
Cargill :CINNAMYL ISOBUTYRATE
natural, Kosher
Odor:  Sweet, Balsamic, Fruity
Elan :cinnamyl isobutyrate
FCC, Kosher
Frutarom :CINNAMYL ISOBUTYRATE
≥98.00%, NI, Kosher
Odor:  Balsamic, Floral, Spicy, Sweet.
Suggested Uses: Apple, Apricot, Dairy Products, Hard Fruits, Pineapple, Plum, Soft Fruits, Strawberry, Tobacco
Grau Aromatics :CINNAMYL-iso-BUTYRATE
FCC, NI, Kosher
Inoue :CINNAMYL ISOBUTYRATE
Penta :cinnamyl isobutyrate
SAFC Global® :Cinnamyl isobutyrate
≥97%, FCC, Kosher
Odor:  balsam; fruity; sweet.
Vigon :Cinnamyl Isobutyrate
FCC
Odor:  SWEET, BALSAMIC, FRUITY
organoleptics :
odor type :fruity
odor strength :medium
odor description:
at 100.00 %.  		sweet fruity almond spicy cinnamyl tropical
Luebke, William tgsc, (1986)
odor sample from :Elan Chemical, Inc.
odor description:
Sweet, fruity, pineapple, spicy, slightly floral
Mosciano, Gerard P&F 15, No. 3, 51, (1990)
taste description:
at 25.00 ppm.  		Fruity, sweet, pineapple, with waxy and spicy nuances
Mosciano, Gerard P&F 15, No. 3, 51, (1990)
substantivity :188  Hour(s)
properties :
appearence :colorless to pale yellow clear liquid
assay : 96.00 to 100.00 %   sum of isomers
Food Chemicals Codex Listed :Yes
specific gravity :1.00600 to 1.00900 @ 25.00 °C.
pounds per gallon - calc. : 8.371 to 8.396
refractive index :1.52300 to 1.52800 @ 20.00 °C.
boiling point : 295.00 to 297.00 °C. @ 760.00 mm Hg
acid value : 3.00  max.  KOH/g
vapor pressure :0.00200 mm/Hg @ 20.00 °C.
vapor density :7.0 ( Air = 1 )
flash point :> 212.00  °F.  TCC  ( > 100.00 °C. )
logP (o/w) : 3.50
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 36/39 - Wear suitable clothing and eye/face protection.
Human experience : 4 % solution: no irritation or sensitization.
Oral Toxicity(LD50) : 
  Oral-Rat    >5000.00  mg/kg
Food and Cosmetics Toxicology. Vol. 17, Pg. 523, 1979.

Dermal Toxicity(LD50) : 
  Skin-Rabbit  >5000.00  mg/kg
Food and Cosmetics Toxicology. Vol. 17, Pg. 523, 1979.

Inhalation Toxicity(LC50) : 
  Not determined
 
safety in use :
Category :flavor and fragrance agents
Maximised Survey-derived Daily Intakes (MSDI-EU) :11.00 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA) :22.00 (μg/capita/day)
Structure Class :I
 
maximum skin levels for fine fragrances :
  0.0200 %   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 isobutyrate fragrance usage levels up to :
  3.0000 % in the fragrance concentrate.
use level in formulae for use in cosmetics :
  0.0190 %
dermal systemic exposure in cosmetic products :
 0.0005 mg/kg/day  (IFRA, 2001)
recommendation for cinnamyl isobutyrate flavor usage levels up to :
  140.0000 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 2-methylpropanoate
(EINECS) number :203-126-6
RTECS :NQ4558000 for cas# 103-59-3
chemidplus :000103593
EPA Substance Registry Services :103-59-3
 
[(E)-3-phenylprop-2-enyl] 2-methylpropanoate
references :
 
3-phenylprop-2-enyl 2-methylpropanoate
fl. number :09.470
jecfa number :653
pubchem :29226483
 
[(E)-3-phenylprop-2-enyl] 2-methylpropanoate
NIST Chemistry WebBook :796821207
pubchem :150745
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 :
isobutyric acid cinnamyl ester
 cinnamyl 2-methyl propanoate
2-methyl propanoic acid 3-phenyl-2-propenyl ester
3-phenyl-2-propen-1-yl 2-methyl propanoate
3-phenyl-2-propen-1-yl isobutyrate
3-phenylprop-2-enyl 2-methylpropanoate
soluble in :
 alcohol
 water, 25.75 mg/L @ 25 C
insoluble in :
 water
potential blenders :    note
 allyl 10-undecenoateFL/FR
 allyl 3,5,5-trimethyl hexanoateFL/FR
 allyl cinnamateFL/FR
 allyl cyclohexyl acetateFL/FR
 allyl cyclohexyl butyrateFL/FR
 allyl cyclohexyl propionateFL/FR
 allyl heptanoateFL/FR
 allyl hexanoateFL/FR
 allyl octanoateFL/FR
 allyl sorbateFL/FR
isoamyl 3-methyl thiopropionateFL
 amyl hexanoateFL/FR
 amyl propionateFL/FR
para-anisyl methyl ketoneFL/FR
 benzyl ethyl etherFL/FR
 benzyl formateFL/FR
 benzyl methyl tiglateFL
isobutyl 2-butenoateFL/FR
 butyl butyrateFL/FR
isobutyl butyrateFL/FR
isobutyl cinnamateFL/FR
isobutyl hexanoateFL/FR
isobutyl isobutyrateFL/FR
 butyl isovalerateFL/FR
 butyl valerateFL/FR
 cadinadiene 
 cinnamyl acetateFL/FR
 cinnamyl alcoholFL/FR
 cinnamyl anthranilateFR
 cinnamyl benzoateFL/FR
 cinnamyl butyrateFL/FR
 cinnamyl cinnamateFL/FR
 cinnamyl hexanoateFL/FR
 cinnamyl isovalerateFL/FR
 cinnamyl phenyl acetateFL/FR
 cinnamyl propionateFL/FR
 cinnamyl salicylate 
 cinnamyl tiglateFL/FR
 cinnamyl valerateFL/FR
 cyclohexyl ethyl alcoholFL/FR
 cyclohexyl hexanoateFL/FR
 ethyl (Z)-4-octenoateFL/FR
 ethyl 3-(2-furyl) propanoateFL
 ethyl 3-hexenoateFL/FR
 ethyl 3-methyl valerateFL/FR
 ethyl butyrateFL/FR
 ethyl cinnamateFL/FR
 ethyl cyclohexane propionateFL/FR
 ethyl heptanoateFL/FR
 ethyl hexanoateFL/FR
5-ethyl-2,3,4,5-tetramethyl-2-cyclohexen-1-oneFL/FR
5-ethyl-3,4,5,6-tetramethyl cyclohexen-2-oneFL
 furfuryl valerateFL
 galbanum oxyacetateFR
2-heptanoneFL/FR
3-hexen-1-yl 2-methyl butyrateFL/FR
(Z)-3-hexen-1-yl cinnamateFR
 hexyl 2-furoateFL/FR
 hexyl 3-mercaptobutanoateFL
2-hexylidene cyclopentanoneFL/FR
 lavender absoluteFL/FR
 linalyl cinnamateFL/FR
 methyl (Z)-4-octenoateFL/FR
 methyl 2-hexenoateFL/FR
 methyl 4-(methyl thio) butyrateFL
 methyl citronellateFL/FR
 methyl furfuracrylateFL
 methyl hexanoateFL/FR
 methyl isovalerateFL/FR
 methyl octenoateFL/FR
3-nonanon-1-yl acetateFL/FR
 nonisyl acetateFR
 octanal diethyl acetalFL/FR
 octyl cinnamateFR
 peru balsam oilFL/FR
 phenethyl hexanoateFL/FR
2-phenoxyethyl formateFR
 pineapple hydroxyhexanoateFL/FR
 propyl 2-furan acrylateFL/FR
isopropyl hexanoateFL/FR
isopropyl isobutyrateFL/FR
 propyl propionateFL/FR
 rhodinyl isobutyrateFL/FR
 rose carboxylateFR
 sorbyl propionateFL/FR
 tetrahydrofurfuryl cinnamateFL/FR
 tolu balsam oilFL/FR
 tropical 3-thiobutyrateFL/FR
10-undecen-1-olFL/FR
 waxy aldehydeFR
potential uses :
 apple
 apple crabapple
 apricot
 balsam
 banana
 cranberry
 grape
 melon watermelon muskmelon cantaloupe
 pineapple
 plum
 quince
 strawberry
 tobacco tabac tabaco
 tutti frutti
 wistaria wisteria glycine
natural occurrence in :    note
 found in nature  

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