octyl isobutyrate
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IUPAC name :octyl 2-methylpropanoate
InChI :InChI=1/C12H24O2/c1-4-5-6-7-8-9-10-14-12(13)11(2)3/h11H,4-10H2,1-3H3
InChIKey :PQCYCHFQWMNQRJ-UHFFFAOYAF
SMILES :CCCCCCCCOC(=O)C(C)C
cas number :109-15-9
(EINECS) number :203-651-0
fema number :2808
coe number :593
jecfa number :192
fl. number :09.473
molar refractivity :59.37 ± 0.3 cm3
parachor :531.6 ± 4.0 cm3
index of refraction :1.428 ± 0.02
surface tension :28.3 ± 3.0 dyne/cm
density :0.869 ± 0.06 g/cm3
polarizability :23.53 ± 0.5 10-24cm3
XlogP : 4.40
molecular weight : 200.3177600 (IUPAC)
formula :C12 H24 O2
NMR Predictor :Predict
 
 
export tariff code :2915.60.0000
fda reg :172.515
Suppliers :
Berje :Octyl iso Butyrate
Fleurchem :1-octyl isobutyrate
natural
Fontarome :N-OCTYL ISOBUTYRATE
Odor:  Refreshing, herbaceous
Frutarom :OCTYL ISOBUTYRATE
≥98.00%, NI, Kosher
Odor:  Earthy, Fatty, Green, Soapy, Waxy
Suggested Uses Bakery, Citrus Fruits, Coconut, Dairy Products, Herbal Flavours
Grau Aromatics :OCTYL-iso-BUTYRATE
FCC, NI, Kosher
Inoue :OCTYL ISOBUTYRATE
Penta :octyl isobutyrate
Sigma-Aldrich-SAFC :Octyl isobutyrate
≥98%, FCC, Kosher
Odor:  creamy; green; soapy; woody; earthy
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Vigon :Octyl Isobutyrate
FCC
organoleptics :
odor type :waxy
odor strength :medium
odor description:
at 100.00 %.  		oily green waxy soapy clean fruity creamy
Luebke, William tgsc, (2009)
odor sample from :Fontarome USA
odor description:
Waxy, soapy, aldehydic, green, earthy, creamy
Mosciano, Gerard P&F 15, No. 2, 69, (1990)
taste description:
at 30.00 ppm.  		creamy, waxy, fruity, earthy, fatty
Mosciano, Gerard P&F 15, No. 2, 69, (1990)
substantivity :43 hour(s) at 100.00 %
properties :
appearence :colorless to pale yellow clear liquid
assay : 98.00 to 100.00 %   
Food Chemicals Codex Listed :Yes
specific gravity :0.85300 to 0.85800 @ 25.00 °C.
pounds per gallon - calc. : 7.098 to 7.139
refractive index :1.42000 to 1.42500 @ 20.00 °C.
boiling point : 236.00 to 238.00 °C. @ 760.00 mm Hg
acid value : 1.00  max.  KOH/g
vapor density :6.8 ( Air = 1 )
flash point : 221.00  °F.  TCC  ( 105.00 °C. )
logP (o/w) : 4.78
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 24/25 - Avoid contact with skin and eyes.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 36 - Wear suitable protective clothing.
Human experience : 2 % solution: no irritation or sensitization.
Oral Toxicity(LD50) : 
  Oral-Rat    >5000.00  mg/kg
(Levenstein, 1974)

Dermal Toxicity(LD50) : 
  Skin-Rabbit  >5000.00  mg/kg

Inhalation Toxicity(LC50) : 
  Not determined
 
safety in use :
Category :flavor and fragrance agents
Maximised Survey-derived Daily Intakes (MSDI-EU) :9.40 (μg/capita/day)
 
recommendation for octyl isobutyrate fragrance usage levels up to :
  2.0000 % in the fragrance concentrate.
recommendation for octyl isobutyrate 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
 
 
 
 
octyl 2-methylpropanoate
(EINECS) number :203-651-0
RTECS :UA2466375 for cas# 109-15-9
chemidplus :000109159
EPA Substance Registry Services :109-15-9
dtp/nci :72024
references :
 
octyl 2-methylpropanoate
fl. number :09.473
jecfa number :192
NIST Chemistry WebBook :3207615994
pubchem :197252
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 :
 acetyl 2-methyl propanoate
isobutyric acid octyl ester
 caprylyl isobutyrate
2-methyl propanoic acid acetyl ester
2-methyl propanoic acid octyl ester
 octyl 2-methyl propanoate
 octyl 2-methylpropanoate
N-octyl isobutyrate
soluble in :
 alcohol
 dipropylene glycol
 water, very slightly
insoluble in :
 water
potential blenders :    note
 allyl cyclohexyl acetateFL/FR
isoamyl benzoateFL/FR
 amyl formateFL/FR
 bornyl formateFL/FR
 cyclohexyl propionateFL/FR
 decanal diethyl acetalFL/FR
9-decenoic acidFL/FR
 dodecanolFL/FR
 ethyl (E,Z)-2,4-decadienoateFL/FR
 ethyl 2-octenoateFL/FR
 ethyl undecylenateFL/FR
1-furfuryl pyrroleFL/FR
 geranyl acetateFL/FR
 grape butyrateFL/FR
delta-heptalactoneFL/FR
3-heptyl dihydro-5-methyl-2(3H)-furanoneFL/FR
 heptyl formateFL/FR
(Z)-3-hexen-1-yl formateFL/FR
(E)-2-hexen-1-yl isovalerateFL/FR
(Z)-3-hexen-1-yl tiglateFL/FR
 hexyl 2-furoateFL/FR
 hexyl 2-methyl butyrateFL/FR
 hexyl octanoateFL/FR
 hexyl phenyl acetateFL/FR
 hydroxycitronellalFL/FR
 hydroxycitronellal dimethyl acetalFL/FR
 jasmin cyclopentanolFR
 lily pentanalFR
 melon nonenoateFL/FR
2-methyl butyl 2-methyl butyrateFL/FR
 methyl butyl phenyl acetateFL/FR
(E)-methyl geranateFL/FR
2-methyl heptanoic acidFL/FR
 methyl laurateFL/FR
 methyl octanoateFL/FR
2-methyl undecanal dimethyl acetalFR
 neryl butyrateFL/FR
(E,Z)-3,6-nonadien-1-yl acetateFL/FR
3,6-nonadien-1-yl acetateFL/FR
2-nonanolFL/FR
(E)-2-nonen-1-olFL/FR
(Z)-3-nonen-1-olFL/FR
(Z)-6-nonen-1-olFL/FR
1-nonen-3-olFL/FR
 octanolFL/FR
(E)-2-octen-1-alFL/FR
 octyl acetateFL/FR
 octyl butyrateFL/FR
2-pentyl furanFL/FR
 phenethyl octanoateFL/FR
 phenyl acetaldehyde ethylene glycol acetalFR
2-phenyl propyl acetateFL/FR
1-phenyl-2-pentanolFL/FR
(E)-2-tetradecen-1-alFL/FR
potential uses :
 aldehydic
 butter
 citrus
 coconut
 cream
 cucumber
 earth humus
 fern fougere
 grape
 green
 hops houblon
 melon watermelon muskmelon cantaloupe
 mushroom
 parsley
 parsnip
 rose
 soapy
natural occurrence in :    note
data pageheracleum paphlagonicum czeczott fruit oil turkey @ 1.30% S
 hop oil S

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