3-((2-methyl-3-furyl)thio)-4-heptanone
organoleptics  properties  safety  references    FEMA Index    Home Page
 
Right Click Jmol Molecule For More Options. (Safari 1.2 (v125) Compatible). Jmol is a free download found Here.
 
IUPAC name :3-(2-methylfuran-3-yl)sulfanylheptan-4-one
InChI :InChI=1/C12H18O2S/c1-4-6-10(13)11(5-2)15-12-7-8-14-9(12)3/h7-8,11H,4-6H2,1-3H3
InChIKey :GFRRQSASJZMMJC-UHFFFAOYAR
SMILES :CCCC(=O)C(CC)SC1=C(OC=C1)C
cas number :61295-41-8
(EINECS) number :262-690-1
fema number :3570
coe number :11922
jecfa number :1085
fl. number :13.077
molar refractivity :64.37 ± 0.4 cm3
parachor :533.1 ± 6.0 cm3
index of refraction :1.510 ± 0.03
surface tension :37.7 ± 5.0 dyne/cm
density :1.05 ± 0.1 g/cm3
polarizability :25.52 ± 0.5 10-24cm3
XlogP : 2.50
molecular weight : 226.3351200 (IUPAC)
formula :C12 H18 O2 S
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :unspecified

organoleptics :
odor type :meaty
odor strength :high ,
recommend smelling in a 0.10 % solution or less
odor description:
at 0.10 % in propylene glycol.  
roasted meaty

properties :
appearence :colorless to pale yellow clear liquid
assay : 97.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :1.04100 to 1.04500 @ 25.00 °C.
pounds per gallon - calc. : 8.662 to 8.695
refractive index :1.49600 to 1.50200 @ 20.00 °C.
boiling point : 85.00 to 86.00 °C. @ 0.30 mm Hg
flash point : 268.00  °F.  TCC  ( 131.11 °C. )
logP (o/w) : 3.59

safety :
Oral Toxicity(LD50) :
  Gavage-Mouse   [sex: M,F]  425.00  mg/kg
(Moran et al., 1980)

Dermal Toxicity(LD50) :
  Not determined
Inhalation Toxicity(LC50) :
  Not determined
 

safety in use :
Maximised Survey-derived Daily Intakes (MSDI-EU) :ND (μg/capita/day)
 
recommendation for 3-((2-methyl-3-furyl)thio)-4-heptanone fragrance usage levels up to :
 not for fragrance use.

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
 
 
 
 
3-(2-methylfuran-3-yl)sulfanylheptan-4-one
(EINECS) number :262-690-1
chemidplus :061295418
EPA Substance Registry Services :61295-41-8

references :
 
3-(2-methylfuran-3-yl)sulfanylheptan-4-one
fl. number :13.077
jecfa number :1085
pubchem :183969

other :
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
1,3-diethyl acetonyl 2-methyl-3-furyl sulfide
1,3-diethylacetonyl 3-methyl-3-furyl sulfide
3-((2-methyl-3-furyl)sulfanyl) heptan-4-one
3-((2-methyl-3-furyl)thio) heptan-4-one
3-(2-methylfuran-3-yl)sulfanylheptan-4-one

soluble in :
 alcohol

insoluble in :
 water

potential blenders :
2,6-dimethyl thiophenolFL
3,7-dimethyl-2,6-octadien-1-yl cyclopropyl carboxamideFL
2,5-dimethyl-3-thiofuroyl furanFL
1,1-ethane dithiol 1% in ethanolFL
2-mercapto-3-pentanoneFL
2-methyl-1-methyl thio-2-buteneFL
2-methyl-3-(methyl thio) pyrazineFL
bis(2-methyl-3-furyl) disulfideFL
S-(2-methyl-3-furyl) ethane thioateFL
 nutty thiazoleFL
 propyl 2-mercaptopropionateFL
2-pyridinyl methane thiolFL
 roasted butanolFL
 thialdineFL

potential uses :
 meat

natural occurrence in :
 not found in nature  



information only - not sold by The Good Scents Company.



Please share your Information / Comments.

Your email Address:



Top of Page          The Good Scents Company Home

Copyright © 1980-2010 The Good Scents Company Disclaimer Privacy Policy
Html Last modified 01/27/2010