cuminyl acetate
 
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IUPAC name :(4-propan-2-ylphenyl)methyl acetate
InChI :InChI=1/C12H16O2/c1-9(2)12-6-4-11(5-7-12)8-14-10(3)13/h4-7,9H,8H2,1-3H3
InChIKey :QBCRVYRADYXNOW-UHFFFAOYAA
SMILES :CC(C)C1=CC=C(C=C1)COC(=O)C
(EINECS) number :261-671-5
cas number :59230-57-8
beilstein number :1950785
fl. number :09.611
molar refractivity :56.39 ± 0.3 cm3
parachor :463.4 ± 4.0 cm3
index of refraction :1.498 ± 0.02
surface tension :33.7 ± 3.0 dyne/cm
density :0.999 ± 0.06 g/cm3
polarizability :22.35 ± 0.5 10-24cm3
xlogp : 3.40
molecular weight : 192.2542400
formula :C12 H16 O2
 
 
fda reg :unspecified h. number :2915.39.9050
organoleptics : 
odor type :herbal
odor strength :medium
odor description :
at 100.00 %.  
fresh fruity sweet herbal bergamot
properties : 
appearence :colorless to pale yellow clear liquid
assay : 97.00 - 100.00 %   sum of isomers
Food Chemicals Codex Listed :No
specific gravity :0.99200 - 1.00000 @ 25.00 °C.
pounds per gallon - calc. : 8.254 to 8.321
specific gravity :0.99300 - 1.00100 @ 20.00 °C.
pounds per gallon - calc. : 8.272 to 8.339
refractive index :1.49400 - 1.49900 @ 20.00 °C.
boiling point : 253.00 - 254.00 °C. @ 760.00 mm Hg
logp : 3.27
safety : 
most important hazard(s) : Xn - Harmful.
  
Oral Toxicity(LD50) : Oral-Rat    1450.00  mg/kg    
Dermal Toxicity(LD50) : Skin-Rabbit  >5000.00  mg/kg    
  
flash point ( Deg. F. ) :> 212.00  °F.  TCC  ( > 100.00 °C. )
  
recommendation for cuminyl acetate usage levels up to :
  2.0000 % in the fragrance concentrate.
  
safety links : 
(EINECS) number :261-671-5
chemidplus :059230578
epa-srs :59230-57-8
  
other : 
 
references : 
pubchem :678399
NIST Chemistry WebBook :3123640503
  
synonyms :
para-cumen-7-yl acetate
 cumin acetate
 cuminyl acetate
4-(1-methyl ethyl) benzene methanol acetate
4-isopropyl benzyl acetate
para-isopropyl benzyl acetate
soluble in :
 alcohol
insoluble in :
 water
(odor and/or flavor) used in :
 bergamot
 cumin
 fresh
 fruit
 herbal
 leather
 spice
 woody
natural occurrence in :
data pagelaurel leaf oil turkey @ <0.10%



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