EU/US Properties Organoleptics Cosmetics Suppliers Safety Safety in use Safety references References Other Blenders Uses Occurrence Synonyms Articles Notes
 

thiophene
divinylene sulfide

Sponsors

Name:thiophene
CAS Number: 110-02-1Picture of molecule3D/inchi
ECHA EINECS - REACH Pre-Reg:203-729-4
FDA UNII:SMB37IQ40B
Nikkaji Web:J2.445G
Beilstein Number:0103222
MDL:MFCD00005413
CoE Number:11647
XlogP3:1.80 (est)
Molecular Weight:84.14088000
Formula:C4 H4 S
BioActivity Summary:listing
NMR Predictor:Predict (works with chrome or firefox)
EFSA/JECFA Comments:
No longer supported by Industry (EFSA, 2011).
Category:flavoring agents
 
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
Google Scholar:Search
Google Books:Search
Google Scholar: with word "volatile"Search
Google Scholar: with word "flavor"Search
Google Scholar: with word "odor"Search
Perfumer and Flavorist:Search
Google Patents:Search
US Patents:Search
EU Patents:Search
Pubchem Patents:Search
PubMed:Search
NCBI:Search
 
Physical Properties:
Appearance:pale yellow clear liquid (est)
Assay: 95.00 to 100.00
Food Chemicals Codex Listed: No
Specific Gravity:1.06200 to 1.06800 @ 25.00 °C.
Pounds per Gallon - (est).: 8.837 to 8.887
Refractive Index:1.52500 to 1.53100 @ 20.00 °C.
Melting Point: -38.00 to -36.00 °C. @ 760.00 mm Hg
Boiling Point: 84.00 °C. @ 760.00 mm Hg
Vapor Pressure:81.697998 mm/Hg @ 25.00 °C. (est)
Vapor Density:2.9 ( Air = 1 )
Flash Point: 30.00 °F. TCC ( -1.11 °C. )
logP (o/w): 1.810
Soluble in:
 alcohol
 water, 3654 mg/L @ 25 °C (est)
 water, 3010 mg/L @ 25 °C (exp)
Insoluble in:
 water
 
Organoleptic Properties:
Odor Type: sulfurous
Odor Strength:high ,
recommend smelling in a 0.10 % solution or less
alliaceous garlic
Odor Description:at 0.10 % in propylene glycol. alliaceous garlic
Odor and/or flavor descriptions from others (if found).
 
Cosmetic Information:
None found
 
Suppliers:
EMD Millipore
For experimental / research use only.
Thiophene
Penta International
THIOPHENE
Sigma-Aldrich: Aldrich
For experimental / research use only.
Thiophene 99%
TCI AMERICA
For experimental / research use only.
Thiophene >98.0%(GC)
Tengzhou Xiang Yuan Aroma Chemicals
Thiophene
 
Safety Information:
Preferred SDS: View
European information :
Most important hazard(s):
Xn - Harmful.
R 11 - Highly flammable.
R 22 - Harmful if swallowed.
R 37/38 - Irritating to respiratory system and skin.
R 41 - Risk of serious damage to eyes.
S 02 - Keep out of the reach of children.
S 16 - Keep away from sources of ignition - No Smoking.
S 20/21 - When using do not eat, drink or smoke.
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 37/39 - Wear suitable gloves and eye/face protection.
 
Hazards identification
 
Classification of the substance or mixture
GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)
None found.
GHS Label elements, including precautionary statements
 
Pictogram
 
Hazard statement(s)
None found.
Precautionary statement(s)
None found.
Oral/Parenteral Toxicity:
oral-mouse LD50 [sex: M] 1902 mg/kg
(O’Donoghue, 1979)

oral-mouse LD50 [sex: F] > 500 mg/kg
(Eli Lilly & Co., 1992)

oral-rat LD50 [sex: M] 1131 mg/kg
(O’Donoghue, 1979)

gavage-rat LD50 [sex: M,F] 3120 mg/kg
(Younger, 1964)

intraperitoneal-mouse LD50 100 mg/kg
National Technical Information Service. Vol. AD277-689

oral-mouse LD50 420 mg/kg
Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 10(2), Pg. 57, 1966.

oral-rat LD50 1400 mg/kg
Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 10(2), Pg. 57, 1966.

Dermal Toxicity:
skin-guinea pig LD50 > 20 ml/kg
Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 10(2), Pg. 57, 1966.

subcutaneous-rabbit LD50 830 mg/kg
Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 10(2), Pg. 57, 1966.

skin-guinea pig LD50 > 20 mL/kg
National Technical Information Service. Vol. OTS0555960

subcutaneous-rabbit LD50 830 mg/kg
"Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986Vol. -, Pg. 1089, 1986.

Inhalation Toxicity:
inhalation-mouse LC50 9500 mg/m3/2H
Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 10(2), Pg. 57, 1966.

inhalation-rat LCLo 2000 ppm/6H
Toxicologist. Vol. 8, Pg. 141, 1988.

 
Safety in Use Information:
Category: flavoring agents
Recommendation for thiophene usage levels up to:
 not for fragrance use.
 
Maximised Survey-derived Daily Intakes (MSDI-EU): 0.12 (μg/capita/day)
Modified Theoretical Added Maximum Daily Intake (mTAMDI): 78 (μg/person/day)
Threshold of Concern:90 (μg/person/day)
Structure Class: III
 
Food categories according to Commission Regulation EC No. 1565/2000 (EC, 2000) in FGE.06 (EFSA, 2002a). According to the Industry the "normal" use is defined as the average of reported usages and "maximum use" is defined as the 95th percentile of reported usages (EFSA, 2002i).
Note: mg/kg = 0.001/1000 = 0.000001 = 1/1000000 = ppm.
 average usage mg/kgmaximum usage mg/kg
Dairy products, excluding products of category 02.0 (01.0): 0.200001.00000
Fats and oils, and fat emulsions (type water-in-oil) (02.0): 0.100000.50000
Edible ices, including sherbet and sorbet (03.0): 0.200001.00000
Processed fruit (04.1): 0.200001.00000
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): --
Confectionery (05.0): 0.200001.00000
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): 0.100000.50000
Bakery wares (07.0): 0.200001.00000
Meat and meat products, including poultry and game (08.0): 0.100000.20000
Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0): 0.100000.20000
Eggs and egg products (10.0): --
Sweeteners, including honey (11.0): --
Salts, spices, soups, sauces, salads, protein products, etc. (12.0): 0.100000.50000
Foodstuffs intended for particular nutritional uses (13.0): 0.200001.00000
Non-alcoholic ("soft") beverages, excl. dairy products (14.1): 0.100000.50000
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): 0.200001.00000
Ready-to-eat savouries (15.0): 0.400002.00000
Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0): 0.100000.50000
 
Safety References:
European Food Safety Athority(efsa):Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...

European Food Safety Authority (EFSA) reference(s):

Flavouring Group Evaluation 21: Thiazoles, thiophene, thiazoline and thienyl derivatives from chemical group 29. Miscellaneous substances from chemical group 30. (Commission Regulation (EC) No 1565/2000 of 18 July 2000) - Opinion of the Scientific Panel on Food Additives, Flavourings, Processing Aids and Materials in contact with Food (AFC)
View page or View pdf

Flavouring Group Evaluation 76, (FGE.76)[1] - Consideration of sulphur-containing heterocyclic compounds evaluated by JECFA (59th meeting) structurally related to thiazoles, thiophene, thiazoline and thienyl derivatives from chemical group 29, miscellaneous substances from chemical group 30 evaluated by EFSA in FGE.21 - Scientific Opinion of the Panel on Food Additives, Flavourings, Processing Aids and Materials in Contact with Food
View page or View pdf

Flavouring Group Evaluation 21, Revision 1 (FGE.21Rev1): Thiazoles, thiophene, thiazoline and thienyl derivatives from chemical group 29 Miscellaneous substances from chemical group 30
View page or View pdf

Flavouring Group Evaluation 93 (FGE.93): Consideration of sulphur heterocyclic evaluated by JECFA (68th meeting) structurally related to thiazoles, thiophene, thiazoline and thienyl evaluated by EFSA in FGE.21Rev1 (2009)
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 21, Revision 2 (FGE.21Rev2): Thiazoles, thiophene, thiazoline and thienyl derivatives from chemical group 29. Miscellaneous substances from chemical group 30.
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 21, Revision 3 (FGE.21Rev3): Thiazoles, thiophenes, thiazoline and thienyl derivatives from chemical groups 29 and 30
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 21, Revision 4 (FGE.21Rev4): Thiazoles, thiophenes, thiazoline and thienyl derivatives from chemical groups 29 and 30
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 21, Revision 5 (FGE.21Rev5): Thiazoles, thiophenes, thiazoline and thienyl derivatives from chemical groups 29 and 30
View page or View pdf

EPI System: View
NIOSH International Chemical Safety Cards:search
NLM Hazardous Substances Data Bank:Search
Chemical Carcinogenesis Research Information System:Search
Env. Mutagen Info. Center:Search
EPA Substance Registry Services (TSCA):110-02-1
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :8030
National Institute of Allergy and Infectious Diseases:Data
WISER:UN 2414
WGK Germany:3
thiophene
Chemidplus:0000110021
EPA/NOAA CAMEO:hazardous materials
RTECS:110-02-1
 
References:
 thiophene
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:110-02-1
Pubchem (cid):8030
Pubchem (sid):134974018
Flavornet:110-02-1
Pherobase:View
 
Other Information:
(IUPAC):Atomic Weights of the Elements 2009
(IUPAC):Atomic Weights of the Elements 2009 (pdf)
Videos:The Periodic Table of Videos
tgsc:Atomic Weights use for this web site
(IUPAC):Periodic Table of the Elements
CHEBI:View
CHEMBL:View
KEGG (GenomeNet):C02595
HMDB (The Human Metabolome Database):HMDB29718
FooDB:FDB000912
Export Tariff Code:2934.99.9000
Haz-Map:View
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
Wikipedia:View
RSC Learn Chemistry:View
EFSA Update of results on the monitoring of furan levels in food:Read Report
EFSA Previous report: Results on the monitoring of furan levels in food:Read Report
EFSA Report of the CONTAM Panel on provisional findings on furan in food:Read Report
 
Potential Blenders and core components note
For Odor
alliaceous
dimethyl trisulfide
FL/FR
dipropyl disulfide
FL/FR
ferula assa-foetida gum oil
FL/FR
sulfurous
methyl mercaptan
FL/FR
onion oil
FL/FR
For Flavor
No flavor group found for these
allyl methyl disulfide
FL
allyl methyl trisulfide
FL
allyl propyl trisulfide
FL
dipropyl sulfide
FL
ethyl methyl trisulfide
FL
ethyl propyl disulfide
FL
ethyl propyl trisulfide
FL
furfuryl propyl disulfide
FL
S-
methyl thiopropionate
FL
alliaceous
alliaceous
allyl mercaptan
FL
dimethyl trisulfide
FL/FR
dipropyl disulfide
FL/FR
dipropyl trisulfide
FL
ferula assa-foetida gum oil
FL/FR
leek oil
FL
3-
mercapto-2-pentanone
FL
shallot oil
FL
3-
tetrahydrothiophenone
FL
truffle sulfide
FL
garlic
allyl methyl sulfide
FL
meaty
2-
methyl 3-(methyl thio) furan
FL
onion
methyl propyl disulfide
FL
2-
methyl-1,3-dithiolane
FL
seafood
1,4-
dithiane
FL
sulfurous
methyl mercaptan
FL/FR
2-
methyl thiophene
FL
onion oil
FL/FR
 
Potential Uses:
None Found
 
Occurrence (nature, food, other):note
 chicken roasted chicken - 0.0005 mg/kg
Search PMC Picture
 tea - up to 0.8 mg/kg
Search Trop Picture
 whiskey - up to 0.0032 mg/kg
Search Picture
 
Synonyms:
 divinylene sulfide
 furan, thio-
 thiofuran
 thiofurfuran
 thiole
 thiophene [UN2414] [Flammable liquid]
 
 
Notes:
Maillard product At room temperature, thiophene is a colorless liquid with a mildly pleasant odor reminiscent of benzene, with which thiophene shares some similarities. The high reactivity of thiophene toward sulfonation is the basis for the separation of thiophene from benzene, which are difficult to separate by distillation due to their similar boiling points (4 C difference at ambient pressure). Like benzene, thiophene forms an azeotrope with water.; Not only is thiophene reactive toward electrophiles, it is also readily lithiated with butyl lithium to give 2-lithiothiophene, which is a precursor to a variety of derivatives, including dithienyl.
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