4-((2-methyl-3-furyl)thio)-5-nonanone
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IUPAC name :4-(2-methylfuran-3-yl)sulfanylnonan-5-one
InChI :InChI=1/C14H22O2S/c1-4-6-8-12(15)14(7-5-2)17-13-9-10-16-11(13)3/h9-10,14H,4-8H2,1-3H3
InChIKey :PEYZZTQOVLTVHN-UHFFFAOYAB
SMILES :CCCCC(=O)C(CCC)SC1=C(OC=C1)C
cas number :61295-50-9
(EINECS) number :262-691-7
fema number :3571
coe number :11923
jecfa number :1087
fl. number :13.078
molar refractivity :73.63 ± 0.4 cm3
parachor :613.2 ± 6.0 cm3
index of refraction :1.506 ± 0.03
surface tension :37.5 ± 5.0 dyne/cm
density :1.02 ± 0.1 g/cm3
polarizability :29.19 ± 0.5 10-24cm3
XlogP : 3.60
molecular weight : 254.3882800
formula :C14 H22 O2 S
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :unspecified
Suppliers :
Endeavour :4-(2-Methyl-furan-3-ylsulfanyl)nonan-5-one
95%
organoleptics :
odor type :meaty
odor strength :high ,
recommend smelling in a 0.10 % solution or less
odor description :
at 0.10 % in propylene glycol.  		meaty
properties :
appearence :colorless to pale yellow clear liquid
assay : 98.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :1.00000 to 1.01200 @ 25.00 °C.
pounds per gallon - calc. : 8.321 to 8.421
refractive index :1.48900 to 1.49600 @ 20.00 °C.
boiling point : 102.00 to 103.00 °C. @ 0.25 mm Hg
flash point : 304.00  °F.  TCC  ( 151.11 °C. )
logP (o/w) : 4.66
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) :ND (μg/capita/day)
 
recommendation for 4-((2-methyl-3-furyl)thio)-5-nonanone 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
 
 
 
 4-(2-methylfuran-3-yl)sulfanylnonan-5-one
(EINECS) number :262-691-7
chemidplus :061295509
EPA Substance Registry Services :61295-50-9
references :
 4-(2-methylfuran-3-yl)sulfanylnonan-5-one
fl. number :13.078
jecfa number :1087
pubchem :198718
other :
synonyms :
1,3-dipropyl acetonyl 2-methyl-3-furyl sulfide
1,3-dipropylacetonyl 2-methyl-3-furyl sulfide
4-((2-methyl-3-furyl)sulfanyl) nonan-5-one
4-((2-methyl-3-furyl)thio) nonan-5-one
4-(2-methylfuran-3-yl)sulfanylnonan-5-one
soluble in :
 alcohol
insoluble in :
 water
(odor and/or flavor) blends with :
4-acetyl-2-methyl pyrimidine
4-allyl-2,6-dimethoxyphenol
4-aminobutyric acid
 amyl mercaptan
 bacon dithiazine
1,3-butane dithiol
2,3-butane dithiol
2-(2-butyl)-4,5-dimethyl-3-thiazoline
 butyraldehyde
 coffee difuran
 cyclopropyl (E,Z)-2,6-nonadienamide
2,5-diethyl thiazole
3,5-diethyl-2-methyl pyrazine
2,5-diethyl-3-methyl pyrazine
 difurfuryl sulfide
2,5-dihydroxy-1,4-dithiane
N-(2,4-dimethoxybenzyl)-N2-(2-(pyridin-2-yl)ethyl) oxalamide
N-(2-(3,4-dimethoxyphenyl)ethyl)-3,4-dimethoxycinnamic acid amide
2,5-dimethyl furan
 dimethyl tetrasulfide
2,6-dimethyl thiophenol
 dimethyl trisulfide
4,5-dimethyl-2-ethyl-3-thiazoline
3,7-dimethyl-2,6-octadien-1-yl cyclopropyl carboxamide
2,6-dimethyl-3-((2-methyl-3-furyl)thio)-4-heptanone
2,5-dimethyl-3-furan thiol
bis(2,5-dimethyl-3-furyl) disulfide
2,5-dimethyl-3-thiofuroyl furan
1,1-ethane dithiol 1% in ethanol
 ethyl (E,Z)-2,6-nonadienamide
S-ethyl 2-acetyl aminoethane thioate
 ethyl 3-mercaptopropionate
 ethyl 4-(acetyl thio) butyrate
S-ethyl thioacetate
(Z+E)-5-ethyl-4-methyl-2-(2-butyl) thiazoline
(Z+E)-5-ethyl-4-methyl-2-(2-methyl propyl) thiazoline
 furfuryl isopropyl sulfide
4-furfuryl thio-2-pentanone
 hazelnut pyrazine
N-(heptan-4-yl)benzo(D)(1,3)dioxole-5-carboxamide
1,6-hexane dithiol
 hexyl mercaptan
 meaty dithiane
4-mercapto-2-pentanone 1% in acetoin
2-mercapto-3-pentanone
2-mercaptomethyl pyrazine
2-mercaptopropionic acid
N1-(2-methoxy-4-methyl benzyl)-N2-(2-(pyridin-2-yl)ethyl) oxalamide
N1-(2-methoxy-4-methyl benzyl)-N2-2(2-(5-methyl pyridin-2-yl)ethyl) oxalamide
 methyl 2-methyl-3-furyl disulfide
2-methyl 3-(methyl thio) furan 10% in triacetin
4-methyl 4-mercaptopentan-2-one 1% in pg
 methyl dihydrofuran thiol
4-methyl nonanoic acid
2-methyl pyrazine
2-methyl thiazolidine
2-(methyl thio) ethanol
12-methyl tridecanal
2-methyl-1-methyl thio-2-butene
3-methyl-2-butane thiol
2-methyl-3-(methyl thio) pyrazine
2-methyl-3-furyl tetrasulfide
bis(2-methyl-3-furyl) disulfide
S-(2-methyl-3-furyl) ethane thioate
3-((2-methyl-3-furyl)thio)-4-heptanone
2-methyl-3-tetrahydrofuran thiol
2-naphthyl mercaptan
1,9-nonane dithiol
 nutty thiazole
1,8-octane dithiol
 peanut dithiazine
1-phenethyl mercaptan
1,3-propane dithiol
2-propionyl-2-thiazoline
 propyl 2-mercaptopropionate
 propyl 2-methyl-3-furyl disulfide
isopropyl disulfide
isopropyl mercaptan
 pyrazinyl ethane thiol
2-pyridinyl methane thiol
 pyrrolidino-(1,2E)-4H-2,4-dimethyl-1,3,5-dithiazine
 roasted butanol
 rum ether
 sulfuryl acetate
3-tetrahydrothiophenone
 thialdine
3-thienyl mercaptan
1-(2-thienyl) butanone
ortho-thiocresol
 thioguaiacol
 tyramine
(odor and/or flavor) used in :
 meat
natural occurrence in :
not found in nature



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