methyl citronellate
 
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IUPAC name :methyl 3,7-dimethyloct-6-enoate
InChI :InChI=1/C11H20O2/c1-9(2)6-5-7-10(3)8-11(12)13-4/h6,10H,5,7-8H2,1-4H3
InChIKey :ZFLPOPCZMXGUOJ-UHFFFAOYAL
SMILES :CC(CCC=C(C)C)CC(=O)OC
(EINECS) number :218-874-9
cas number :2270-60-2
fema number :3361
coe number :10781
jecfa number :354
fl. number :09.517
molar refractivity :54.64 ± 0.3 cm3
parachor :475.2 ± 4.0 cm3
index of refraction :1.439 ± 0.02
surface tension :27.5 ± 3.0 dyne/cm
density :0.888 ± 0.06 g/cm3
polarizability :21.66 ± 0.5 10-24cm3
xlogp : 3.50
molecular weight : 184.2753000
formula :C11 H20 O2
 
 
fda reg :unspecified h. number :unspecified
organoleptics : 
odor type :floral
odor strength :medium ,
recommend smelling in a 10.00 % solution or less
odor description :
at 10.00 % in dipropylene glycol.  
sweet geranium floral waxy fruity apple brandy
taste description³ :at 1.00 - 25.00 ppm.  
Floral with rosy bergamot and geranium notes, waxy and soapy, cognac and winey nuances
properties : 
appearence :colorless clear liquid
assay : 97.00 - 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.89700 - 0.90700 @ 25.00 °C.
pounds per gallon - calc. : 7.464 to 7.547
refractive index :1.43700 - 1.44300 @ 20.00 °C.
boiling point : 216.00 °C. @ 760.00 mm Hg
boiling point : 78.00 °C. @ 3.00 mm Hg
logp : 3.82
safety : 
Oral Toxicity(LD50) : Not determined
Dermal Toxicity(LD50) : Not determined
Maximised Survey-derived Daily Intakes (MSDI) :0.13 (μg/capita/day)
  
flash point ( Deg. F. ) : 169.00  °F.  TCC  ( 76.11 °C. )
  
recommendation for methyl citronellate usage levels up to :
  3.0000 % in the fragrance concentrate.
  
recommendation for methyl citronellate usage levels up to :
  25.0000 ppm in the flavor.
  
safety links : 
(EINECS) number :218-874-9
chemidplus :002270602
epa-srs :2270-60-2
  
other : 
 
references : 
pubchem :197556
NIST Chemistry WebBook :3016815893
  
reference : Mosciano, Gerard P&F 26, No. 2, 40, (2001)³
synonyms :
3,7-dimethyl-6-octenoic acid methyl ester
 methyl 3,7-dimethyl oct-6-enoate
 methyl 3,7-dimethyl-6-octenoate
 methyl citronellate
 methyl rhodinolate
soluble in :
 alcohol
 dipropylene glycol
 water, very slightly
insoluble in :
 water
(odor and/or flavor) used in :
 apple
 apricot
 bergamot
 citrus
 cognac
 pear
 rose tea rose
 wine
natural occurrence in :
data pagecallitris columellaris wood oil australia @ 0.80%
data pagecallitris glaucophylla wood oil australia @ 0.40%
calytrix tetragona leaf oil
data pagetagete oil CO2 extract @ 0.39%



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