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
molecular weight : 178.2276600
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 :
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 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 :
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

(odor and/or flavor) blends with :
 amber furan
 ambergris naphthol
 ambrinol
alpha-ambrinol
 amyl phenyl acetate
isoamyl phenyl acetate
(3alpha,5alpha)-androst-16-en-3-ol
 animal carbolactone
 animal notes
 anisole
 benzoin absolute sumatra
 benzyl alcohol
 betel leaf oil
isobutyl quinoline
isobutyl quinoline
dextro-camphor
 castoreum absolute
 chavicol
 civet absolute
 civet decenone
 costus valerolactone
meta-cresol
ortho-cresol
para-cresol
para-cresyl acetate
para-cresyl caprylate
para-cresyl isobutyrate
para-cresyl isovalerate
 cresyl notes
para-cresyl phenyl acetate
2,4-dihydroxybenzoic acid
2,6-dimethoxy-4-vinyl phenol
1,2-dimethoxybenzene
 dimethyl anthranilate
2,3-dimethyl benzofuran
para-alpha-dimethyl styrene
2,6-dimethyl thiophenol
 diphenyl oxide
2-ethoxythiazole
 ethyl 3-(furfuryl thio) propionate
4-ethyl guaiacol
para-ethyl phenol
 ethylene dodecanoate
 guaiacol
 guaiacyl acetate
 guaiyl butyrate
2'-hydroxyacetophenone
4-hydroxybenzoic acid
 indolall
 indole
 indoletal
 juniper lactone
delta-juniper lactone
 linalyl hexanoate
 marine pyridine
 mate absolute
2'-methoxyacetophenone
 methyl benzoate
3-methyl crotonic acid
4-methyl cyclohexanone
4-methyl guaiacol
4-methyl salicylaldehyde
para-methyl tetrahydroquinoline
3-methyl valeric acid
4-methyl-2,6-dimethoxyphenol
delta-muscenone
 muscogene
normuscone
 musk dimethyl indane
 musk lactone
 musk nonane
 musk pentane
 nutty cyclohexenone
 oakmoss concrete
 opoponax oil
 opoponax resinoid
omega-pentadecalactone
3-penten-2-one
 petitgrain heptane
 phenyl pyruvic acid
 phthalide
 piperidine
 piperitenone
2-propyl phenol
4-propyl phenol
 propyl valerate
 pyroligneous acids
 pyrrolidine
 sea resorcylate
 seaweed absolute
 skatole
 spikenard oil
1-oxaspiro-4,7-dodecane
 thioguaiacol
beta-thujaplicin
 thyme oil red india
 thyme oil red spain
 thymol
meta-tolyl aldehyde
para-tolyl aldehyde
2,5,9-trimethyl-4,9-decadien-1-al
 tyramine
 valerian root oil
 valerian root oil china
 valerian root oil CO2 extract china
 vanillyl alcohol
 vanillyl ethyl ether
 verymoss
4-vinyl phenol
2,3-xylenol
2,5-xylenol
2,6-xylenol
 zingerone

(odor and/or flavor) used in :
 berry
 jasmin
 narcissus narcisse

natural occurrence in :
not found in nature



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