ethyl 3-(furfuryl thio) propionate
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IUPAC name :ethyl 3-(furan-2-ylmethylsulfanyl)propanoate
InChI :InChI=1/C10H14O3S/c1-2-12-10(11)5-7-14-8-9-4-3-6-13-9/h3-4,6H,2,5,7-8H2,1H3
InChIKey :ZKCVVCLCYIXCOD-UHFFFAOYAR
SMILES :CCOC(=O)CCSCC1=CC=CO1
cas number :94278-27-0
(EINECS) number :304-716-7
fema number :3674
jecfa number :1088
fl. number :13.093
molar refractivity :56.40 ± 0.3 cm3
parachor :472.3 ± 4.0 cm3
index of refraction :1.510 ± 0.02
surface tension :39.4 ± 3.0 dyne/cm
density :1.136 ± 0.06 g/cm3
polarizability :22.36 ± 0.5 10-24cm3
XlogP : 1.70
molecular weight : 214.2813600 (IUPAC)
formula :C10 H14 O3 S
NMR Predictor :Predict
 
 
export tariff code :2915.50.3000
fda reg :unspecified
Suppliers :
Endeavour :Ethyl 3-(furfurylthio)propionate
99%
Frutarom :ETHYL 3-(FURFURYLTHIO)PROPIONATE
≥99.00%, Kosher
Odor:  Alliaceous, Coffee, Pungent, Roast, Sulphurus, Vegetable
Suggested Uses: Bakery, Coffee, Nut, Savoury, Vegetables
Penta :ethyl-3-(furfurylthio) propionate
SAFC Global® :Ethyl 3-(furfurylthio)propionate
≥98%, Kosher
Odor:  meaty; coffee; animal
Treatt :Ethyl 3-(furfurylthio) propionate
organoleptics :
odor type :alliaceous
odor strength :high ,
recommend smelling in a 0.10 % solution or less
odor description:
at 0.10 % in propylene glycol.  		onion garlic sulfur coffee vegetable animal
odor description:
Onion, garlic, sulfuraceous, coffee and vegetable notes
Mosciano, Gerard P&F 15, No. 2, 69, (1990)
taste description:
at 10.00 ppm.  		Roasted, nutty, coffee, with graham cracker-like undernotes
Mosciano, Gerard P&F 15, No. 2, 69, (1990)
properties :
appearence :yellow to orange brown clear liquid
assay : 98.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :1.12700 to 1.13300 @ 25.00 °C.
pounds per gallon - calc. : 9.378 to 9.428
refractive index :1.50300 to 1.50900 @ 20.00 °C.
boiling point : 120.00 °C. @ 0.50 mm Hg
boiling point : 321.00 to 322.00 °C. @ 760.00 mm Hg
acid value : 1.00  max.  KOH/g
vapor density :7.3 ( Air = 1 )
flash point :> 230.00  °F.  TCC  ( > 110.00 °C. )
logP (o/w) : 2.50
safety :
most important hazard(s) :Xi - Irritant
  R 36/38 - Irritating to skin and eyes.
S 02 - Keep out of the reach of children.
S 24/25 - Avoid contact with skin and eyes.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 36/39 - Wear suitable clothing and eye/face protection.
Oral Toxicity(LD50) : 
  Oral-Mouse   [sex: M,F]  >5000.00  mg/kg
(Griffiths & Babish, 1977a)

Dermal Toxicity(LD50) : 
  Not determined
Inhalation Toxicity(LC50) : 
  Not determined
 
safety in use :
Category :flavoring agents
Maximised Survey-derived Daily Intakes (MSDI-EU) :0.012 (μg/capita/day)
 
recommendation for ethyl 3-(furfuryl thio) propionate fragrance usage levels up to :
 not for fragrance use.
recommendation for ethyl 3-(furfuryl thio) propionate flavor usage levels up to :
  10.0000 ppm in the flavor.
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
EPA Chem. Sub. Inventory : Yes
 
WGK Germany :3
 
 
 
 
ethyl 3-(furan-2-ylmethylsulfanyl)propanoate
(EINECS) number :304-716-7
chemidplus :094278270
EPA Substance Registry Services :94278-27-0
references :
 
ethyl 3-(furan-2-ylmethylsulfanyl)propanoate
fl. number :13.093
jecfa number :1088
pubchem :199687
other :
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
 ethyl 3-((2-furanyl methyl)thio) propanoate
 ethyl 3-(furan-2-ylmethylsulfanyl)propanoate
 ethyl 3-(furfurylthio) propionate
 ethyl 3-furfuryl thiopropionate
 ethyl beta-furfuryl-alpha-thiopropionate
3-((2-furanyl methyl)thio) propanoic acid ethyl ester
 onion thiopropionate
soluble in :
 alcohol
insoluble in :
 water
potential blenders :    note
 acetyl acetaldehyde dimethyl acetalFL
2-acetyl furanFL/FR
 acetyl propionylFL/FR
2-acetyl pyrazineFL/FR
3-acetyl pyridineFL/FR
2-acetyl pyrroleFL/FR
 acetyl pyrrolineFL
2-acetyl thiazoleFL/FR
2-acetyl-2-thiazolineFL
5-acetyl-2,3-dihydro-1,4-thiazineFL
3-acetyl-2,5-dimethyl furanFL/FR
2-acetyl-3-ethyl pyrazineFL
2-acetyl-3-methyl pyrazineFL/FR
2-acetyl-3,5-dimethyl pyrazineFL/FR
2-acetyl-5-methyl furanFL/FR
 allyl 2-ethyl butyrateFL
isoamyl nonanoateFL/FR
alpha-angelica lactoneFL/FR
 benzothiazoleFL
 benzyl mercaptanFL
 bornyl isobutyrateFL/FR
 boronia butenalFR
 butyl mercaptanFL
 butyramideFL
 caramel furanoneFL
 chocolate pyrazine AFL/FR
 cocoa pyrazineFL/FR
3,6-cocoa pyrazineFL
 coconut absoluteFL/FR
 coffee difuranFL
 coffee dioneFL/FR
 coffee pyrazineFL
 coumaneFL/FR
 cyclohexyl methyl pyrazineFL
 dicyclohexyl disulfideFL
2,5-diethyl thiazoleFL
3,5-diethyl-2-methyl pyrazineFL
2,5-diethyl-3-methyl pyrazineFL
2,5-diethyl-4-methyl thiazoleFL
 difurfuryl etherFL
 difurfuryl sulfideFL
6,7-dihydro-2,3-dimethyl-5H-cyclopentapyrazineFL
 diisoamyl thiomalateFL
 dimethyl dihydrocyclopentapyrazineFL
2,3-dimethyl pyrazineFL/FR
2,6-dimethyl pyrazineFL/FR
2,6-dimethyl pyridineFL
2,4-dimethyl thiazoleFL
2,5-dimethyl thiazoleFL
4,5-dimethyl thiazoleFL
2,5-dimethyl thiopheneFL
4,5-dimethyl-2-ethyl-3-thiazolineFL
2,5-dimethyl-3-thiofuroyl furanFL
2,4-dimethyl-5-vinyl thiazoleFL
 ethyl 2-hydroxy-2-methyl butyrateFL/FR
 ethyl 3-(furfuryl thio) propionateFL
 ethyl methyl sulfideFL
2-ethyl pyrazineFL/FR
S-ethyl thioacetateFL
1-ethyl-2-acetyl pyrroleFL
5-ethyl-2-methyl pyridineFL
2-ethyl-3-methoxypyrazineFL/FR
2-ethyl-3,5(6)-dimethyl pyrazine mixtureFL
2-ethyl-4-methyl thiazoleFL/FR
(Z+E)-5-ethyl-4-methyl-2-(2-butyl) thiazolineFL
(Z+E)-5-ethyl-4-methyl-2-(2-methyl propyl) thiazolineFL
 filbert heptenoneFL/FR
 filbert pyrazineFL
 furfuryl alcoholFL
 furfuryl isopropyl sulfideFL
 furfuryl mercaptanFL/FR
 furfuryl methyl etherFL
 furfuryl propionateFL
1-furfuryl pyrroleFL/FR
 furfuryl thioacetateFL
S-furfuryl thioformateFL
 furfuryl thiopropionateFL
3-(2-furyl) acroleinFL
 hazelnut oleoresinFL
 hazelnut pyrazineFL/FR
(E,E)-2,4-heptadien-1-olFL
gamma-heptalactoneFL/FR
2-heptyl furanFL
2,4-hexadien-1-olFL
3,4-hexane dioneFL/FR
2-hexyl-5 or 6-keto-1,4-dioxaneFL
1-hydroxy-2-butanoneFL/FR
4-hydroxybenzoic acidFL
 maltyl propionateFL/FR
 maraniolCS
 menthofuranFL/FR
2-methoxypyrazineFL/FR
2-methyl 3-(methyl thio) furan 10% in triacetinFL
2-methyl 5-(methyl thio) furanFL
2-methyl anisoleFL/FR
para-methyl anisoleFL/FR
2-methyl butyraldehydeFL
 methyl cyclopentenoloneFL/FR
 methyl furfuryl disulfideFL
2-methyl pyrazineFL/FR
2-methyl quinoxalineFL
5-methyl quinoxalineFL/FR
4-methyl thiazoleFL
2-methyl thio-3,5 or 6-methyl pyrazineFL/FR
2-(methyl thio) acetaldehydeFL
 methyl valerateFL/FR
3-methyl-2-buten-1-alFL/FR
2-methyl-3-,5 or 6-(furfuryl thio) pyrazineFL/FR
2-methyl-3-(methyl thio) pyrazineFL/FR
2-methyl-3-propyl pyrazineFL/FR
2-methyl-3,(5 or 6)-ethoxypyrazineFL
2-methyl-5-isopropyl pyrazineFL
(E,E)-2,4-nonadien-1-alFL
 nutty cyclohexenoneFL/FR
 nutty quinoxalineFL/FR
 nutty thiazoleFL
 peanut dithiazineFL
 peanut oxazoleFL
2-propionyl thiazoleFL
2-propionyl-2-thiazolineFL
 propyl benzoateFL/FR
isopropyl pyrazineFL
2-propyl pyridineFL
 saffron pyranoneFR
 sandalwood oilFL/FR
 shoyu pyrazineFL/FR
 sulfuryl butyrateFL/FR
 sulfuryl decanoateFL/FR
 sulfuryl formateFL
 sulfuryl hexanoateFL/FR
 sulfuryl isobutyrateFL/FR
 sulfuryl octanoateFL/FR
 sulfuryl propionateFL/FR
2,3,5,6-tetramethyl pyrazineFL
2-thienyl mercaptanFL
2-thiophene thiolFL
(E)-tiglic aldehydeFL/FR
 tobacco butenalFR
 tonka bean absoluteFR
 tonka bean resinoidFR
2,3,5-trimethyl pyrazineFL
2,4,5-trimethyl thiazoleFL/FR
 valeraldehydeFL/FR
 valeraldehyde dibutyl acetalFL/FR
 valeraldehyde propylene glycol acetalFL/FR
2-vinyl pyrazineFL
 vinyl sulfurolFL
 whiskey lactoneFL/FR
2,6-xylenolFR
potential uses :
 coffee
 garlic
 graham cracker
 nut hazelnut
 nut peanut
 onion
 toffee
 vegetable
natural occurrence in :    note
 not found in nature  

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