ortho-cresyl isobutyrate
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IUPAC name :(2-methylphenyl) 2-methylpropanoate
InChI :InChI=1/C11H14O2/c1-8(2)11(12)13-10-7-5-4-6-9(10)3/h4-8H,1-3H3
InChIKey :FDJBDZVTTXWIQM-UHFFFAOYAX
SMILES :CC1=CC=CC=C1OC(=O)C(C)C
cas number :36438-54-7
fema number :3753
coe number :681
jecfa number :700
fl. number :09.480
molar refractivity :51.64 ± 0.3 cm3
parachor :423.3 ± 4.0 cm3
index of refraction :1.496 ± 0.02
surface tension :32.9 ± 3.0 dyne/cm
density :1.008 ± 0.06 g/cm3
polarizability :20.47 ± 0.5 10-24cm3
XlogP : 2.60
XlogP3 : 2.70
molecular weight : 178.2276600 (IUPAC)
formula :C11 H14 O2
NMR Predictor :Predict
 
 
export tariff code :2915.60.0000
fda reg :unspecified
Suppliers :
Penta :o-tolyl isobutyrate
organoleptics :
odor type :phenolic
odor strength :high ,
recommend smelling in a 0.10 % solution or less
odor description:
at 0.10 % in dipropylene glycol.  		phenolic berry medical
properties :
appearence :colorless clear liquid
assay : 98.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :1.00000 to 1.00700 @ 25.00 °C.
pounds per gallon - calc. : 8.321 to 8.379
refractive index :1.48200 to 1.48800 @ 20.00 °C.
boiling point : 107.00 to 108.00 °C. @ 8.00 mm Hg
boiling point : 238.00 to 239.00 °C. @ 760.00 mm Hg
flash point : 203.00  °F.  TCC  ( 95.00 °C. )
logP (o/w) : 2.89
safety :
Oral Toxicity(LD50) : 
  Not determined
Dermal Toxicity(LD50) : 
  Not determined
Inhalation Toxicity(LC50) : 
  Not determined
 
safety in use :
Category :flavor and fragrance agents
Maximised Survey-derived Daily Intakes (MSDI-EU) :0.024 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA) :0.10 (μg/capita/day)
 
recommendation for ortho-cresyl isobutyrate fragrance usage levels up to :
  0.3000 % in the fragrance concentrate.
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
 
 
 
 
(2-methylphenyl) 2-methylpropanoate
chemidplus :036438547
EPA Substance Registry Services :36438-54-7
references :
 
(2-methylphenyl) 2-methylpropanoate
fl. number :09.480
jecfa number :700
pubchem :198363
other :
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
2-methyl phenyl 2-methyl propanoate
ortho-methyl phenyl isobutyrate
2-methyl propanoic acid 2-methyl phenyl ester
(2-methylphenyl) 2-methylpropanoate
ortho-tolyl 2-methyl propanoate
ortho-tolyl isobutyrate
soluble in :
 alcohol
insoluble in :
 water
potential blenders :    note
 amber furanFR
 ambergris naphtholFL/FR
 ambrinolFR
alpha-ambrinolFL/FR
 amyl phenyl acetateFL/FR
isoamyl phenyl acetateFL/FR
(3alpha,5alpha)-androst-16-en-3-olFR
 animal carbolactoneFR
 animal notes 
 anisoleFL/FR
 benzoin absolute sumatraFL/FR
 benzyl alcoholFL/FR
 betel leaf oilCS
isobutyl quinolineFR
isobutyl quinolineFR
dextro-camphorFL/FR
 castoreum absoluteFL/FR
 chavicolFL
 civet absoluteFL/FR
 civet decenoneFL/FR
 costus valerolactoneFR
meta-cresolCS
ortho-cresolCS
para-cresolFL/FR
para-cresyl acetateFL/FR
para-cresyl caprylateFL/FR
para-cresyl isobutyrateFL/FR
para-cresyl isovalerateFL/FR
 cresyl notes 
para-cresyl phenyl acetateFL/FR
2,4-dihydroxybenzoic acidFL
2,6-dimethoxy-4-vinyl phenolFL
1,2-dimethoxybenzeneFL/FR
 dimethyl anthranilateFL/FR
2,3-dimethyl benzofuranFL
para-alpha-dimethyl styreneFL/FR
2,6-dimethyl thiophenolFL
 diphenyl oxideFL/FR
2-ethoxythiazoleFL
 ethyl 3-(furfuryl thio) propionateFL
4-ethyl guaiacolFL/FR
para-ethyl phenolFL
 ethylene dodecanoateFR
 guaiacolFL/FR
 guaiacyl acetateFL/FR
 guaiyl butyrateFR
2'-hydroxyacetophenoneFL/FR
4-hydroxybenzoic acidFL
 indolallFR
 indoleFL/FR
 indoletalFR
 juniper lactoneFL/FR
delta-juniper lactoneFL/FR
 linalyl hexanoateFL/FR
 marine pyridineFR
 mate absoluteFL/FR
2'-methoxyacetophenoneFL/FR
 methyl benzoateFL/FR
3-methyl crotonic acidFL
4-methyl cyclohexanoneFL
4-methyl guaiacolFL/FR
4-methyl salicylaldehydeFL
para-methyl tetrahydroquinolineFL/FR
3-methyl valeric acidFL
4-methyl-2,6-dimethoxyphenolFL/FR
delta-muscenoneFR
 muscogeneFR
normusconeFR
 musk dimethyl indaneFL/FR
 musk lactoneFR
 musk nonaneFR
 musk pentaneFR
 nutty cyclohexenoneFL/FR
 oakmoss concreteFR
 opoponax oilFL/FR
 opoponax resinoidFR
omega-pentadecalactoneFL/FR
3-penten-2-oneFL
 petitgrain heptaneFR
 phenyl pyruvic acidFL/FR
 phthalideFL/FR
 piperidineFL/FR
 piperitenoneFL/FR
2-propyl phenolFL/FR
4-propyl phenolFL/FR
 propyl valerateFL/FR
 pyroligneous acidsFL/FR
 pyrrolidineFL
 sea resorcylateFR
 seaweed absoluteFL/FR
 skatoleFL/FR
 spikenard oilFL/FR
1-oxaspiro-4,7-dodecaneFR
 thioguaiacolFL
beta-thujaplicinFR
 thyme oil red indiaFL/FR
 thyme oil red spainFL/FR
 thymolFL/FR
meta-tolyl aldehydeFL/FR
para-tolyl aldehydeFL/FR
2,5,9-trimethyl-4,9-decadien-1-alFR
 tyramineFL
 valerian root oilFL/FR
 valerian root oil chinaFL/FR
 valerian root oil CO2 extract chinaFL/FR
 vanillyl alcoholFL/FR
 vanillyl ethyl etherFL/FR
 verymossFR
4-vinyl phenolFL
2,3-xylenolFL/FR
2,5-xylenolFL/FR
2,6-xylenolFR
 zingeroneFL/FR
potential uses :
 berry
 jasmin
 narcissus narcisse
natural occurrence in :    note
 not found in nature  

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