Basic information
- CAS
13678-59-6- Standard SMILES
CSc1ccc(C)o1- InChIKey
RESBOJMQOGJOMW-UHFFFAOYSA-N- Molecular formula
- C6H8OS
- Average molar mass
- 128.19 g/mol
- Monoisotopic mass
- 128.02958605
Overview
2-methyl-5-(methylthio)furan is a member of the class of furans that is furan substituted by methyl and methylsulfanyl groups at positions 2 and 5, respectively. It is a metabolite found in coffee and human urine. It has a role as a flavouring agent, a plant metabolite and a human urinary metabolite. It is a member of furans and a methyl sulfide.
Names & identifiers
- Preferred name
- 2-Methyl-5-(methylthio)furan
- IUPAC
- 2-methyl-5-methylsulfanylfuran
- English name
- 5-Methyl-2-(methylthio)furan
- Molecular formula
- C6H8OS
- Molecular weight
- 128.19
Names & synonyms
2-Methyl-5-(methylthio)furanFuran, 2-methyl-5-(methylthio)-2-Methyl-5-(methylsulfanyl)furan2-methyl 5-(methyl thio) furanFEMA No. 3366UNII-41Z7B950JJ41Z7B950JJEINECS 237-170-22-methyl-5-(methylthio)-furanDTXSID9065578CHEBI:89286FEMA 3366
Show more names
2-Methyl-5-(methylthio)5-Methyl-2-methylthiofurane2-methyl-5-(methylthio)-furaMETHYL 5-METHYLFURYL SULFIDE
2-Methyl-5-(methylmercapto)furan2-Methyl-5-(methylthio)furan, 9CIRefChem:88172DTXCID3034379InChI=1/C6H8OS/c1-5-3-4-6(7-5)8-2/h3-4H,1-2HRESBOJMQOGJOMW-UHFFFAOYSA-N13678-59-65-Methyl-2-(methylthio)furan
Database identifiers
- CAS
13678-59-6- PubChem CID
- 61657
- DTXSID
DTXSID9065578- ChEBI
CHEBI:89286- UNII
- 41Z7B950JJ
- EC Number
- 237-170-2
- Nikkaji
- J100.367D
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 38.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 74.9
Experimental & physicochemical properties
FragrancesFragrance Ingredient (2-Methyl-5-(methylthio)furan) -> IFRA transparency List
Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.055-1.059/ (20 °C)
Flavoring AgentsEU Flavoring substances
Solubility
Insoluble in water; soluble in corn oil
Miscible at room temperature (in ethanol)
Boiling Point
66.00 to 67.00 °C. @ 23.00 mm Hg
80 °C (45-50 mm Hg); 66-67 °C (23 mm Hg)
Refractive Index1.514-1.520
Physical DescriptionPale yellow to yellow; strong sulfuraceous, burnt odour, coffee, alliaceous taste
Physicochemical properties
- Boiling point
- 79 · 79-81°C 50mm
- Density
- 1.063 · 1.063
- FEMA
- 3366 · 3366 | 2-METHYL-5-(METHYLTHIO)FURAN
- FLAVIS Number
- 13.065 · 13.065 | 2-Methyl-5-(methylthio)furan
- Flash point
- 79 · 79-81°C/50mm
- Odor
- 0.1 % · at 0.10 % in dipropylene glycol. sulfury onion garlic coffee mustard horseradish
- Odor Type
- sulfurous
- JECFA Number
- 1062 · 1062
- LogP
- 2.33 · 2.33
- CAS DataBase Reference
- 13678 · 13678-59-6(CAS DataBase Reference)
- Substances Added to Food (formerly EAFUS)
- 2 · 2-METHYL-5-(METHYLTHIO)FURAN
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 41 Z7B950JJ · 41Z7B950JJ
- EPA Substance Registry System
- 2 · Furan, 2-methyl-5-(methylthio)- (13678-59-6)
- Symbol(GHS)
- 2 · GHS02
- Signal word
- Danger
- Hazard statements
- 226 · H226
- Precautionary statements
- 261 · P261
- Hazard Codes
- Xn
- Risk Statements
- 10 · 10-22
- Safety Statements
- 16 · 16
- RIDADR
- 3271 · 3271
- TSCA
- TSCA listed
- HazardClass
- 3 · 3
- PackingGroup
- III
- HS Code
- 2932190090 · 2932190090
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H226 (99.2%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 123 reports by companies from 4 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Furan, 2-methyl-5-(methylthio)-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Furan, 2-methyl-5-(methylthio)-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesFlam. Liq. 3 (99.2%)
Safety data
- tsca
- TSCA listed
- ridadr
- 3271
- hs_code
- 2932190090
- risk_code
- 10-22
- Signal word
- Danger
- Symbol(GHS)
- GHS02
- hazard_code
- Xn
- safety_code
- 16
- hazard_class
- 3
- packing_group
- III
- Hazard statements
- H226
- Precautionary statements
- P261
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing InformationFuran, 2-methyl-5-(methylthio)-: ACTIVE
Applications
Description2-Methyl-5-(methylthio)furan has a very strong sulfurated odor. May be prepared from 2-methylfuran with CH3SCl; from 2-methylfuran with an organolithium compound.
OccurrenceReported found as a constituent of coffee
Preparation methods
PreparationFrom 2-methylfuran with CH3SCl; from 2-methylfuran with an organolithium compound.
Upstream & downstream products
Downstream products
Suppliers34 total
阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
JINING XINHE CHEMICAL CO., LTD+8615318402391 · [email protected]
湖北广奥生物科技有限公司027-02702759223056 18162699093 · [email protected]
TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]
上海源叶生物科技有限公司18916372613 · [email protected]
成都华纯科技有限公司400-1166-196 15982826727 · [email protected]
杭州洁汉化工有限公司+86-571-86217390; +8618058761490 · [email protected]
Shanghai Daken Advanced Materials Co.,Ltd+86-2158073036 · [email protected]
上海臻励生物科技有限公司021-16621358918; 18516310516;16621358918;13045646768 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 15955137747 · [email protected]
北京珐默兹医药科技有限公司010-80339217; 13331045123 · [email protected]
厦门盈融达化工有限公司+86-0592-6210733 · [email protected]
career henan chemical co+86-0371-86658258 · [email protected]
Aladdin Scientific[email protected]
湖北信康医药化工有限公司027-027-59308705 18871579363 · [email protected]
LYSCHEM International LLC13911018262 · [email protected]
XIAMEN AMITY INDUSTRY AND TRADE CO., LTD.+8618950047208 · [email protected]
湖北中隆康盛精细化工有限公司027-027-83850178 18162590268 · [email protected]
湖北美索伦科技有限公司13419562052 13419562052 · [email protected]
上海先臣化工有限公司+86-021-64606569 +86-18049800532 · [email protected]
重庆卡兰医药有限公司[email protected]
邹平铭远进出口贸易有限公司86-13605431940 13605431940 · [email protected]
JACS-郑州杰克斯化工产品有限公司0371-86259281 13223061139 · [email protected]
CD Chemical Group Limited+86-13651442114 · [email protected]
珠海奥博凯生物医药技术有限公司400-0628126 · [email protected]
武汉裕清嘉衡药业有限公司027-83855312 17771813295 13377865312 · [email protected]
Dideu Industries Group Limited+86-29-81148696 +86-15129568250 · [email protected]
Additional notes
DefinitionChEBI: 2-methyl-5-(methylthio)furan is a member of the class of furans that is furan substituted by methyl and methylsulfanyl groups at positions 2 and 5, respectively. It is a metabolite found in coffee and human urine. It has a role as a flavouring agent, a human urinary metabolite and a plant metabolite. It is a member of furans and a methyl sulfide.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…