Basic information
- Standard SMILES
Cc1cccs1- InChIKey
XQQBUAPQHNYYRS-UHFFFAOYSA-N- Molecular formula
- C5H6S
- Average molar mass
- 98.17 g/mol
- Monoisotopic mass
- 98.01902119
Overview
2-methylthiophene is a member of the class of thiophenes that is thiophene in which the hydrogen atom at position 2 is substituted by a methyl group. It has a role as a flavouring agent and a Maillard reaction product. It is a volatile organic compound and a member of thiophenes. It is functionally related to a thiophene.
Names & identifiers
- Preferred name
- 2-Methylthiophene
- IUPAC
- 2-methylthiophene
- English name
- 2-Methylthiophene
- Molecular formula
- C5H6S
- Molecular weight
- 98.17
Names & synonyms
2-METHYLTHIOPHENE554-14-3Thiophene, 2-methyl-alpha-MethylthiopheneCCRIS 29362-Methylthiacyclopentadiene2-thiotolene2-methylthiophenEINECS 209-063-0BRN 0103734AI3-159117115JAP77A
Show more names
methylthiol2-Methylthiophene CAS NO.554-14-32-methylthiacyclopentadiene (2-methylthiophene)2MTα-Thiotolene2-methyl-thiophen5-Methylthiophene
.ALPHA.-METHYLTHIOPHENEDTXSID3060291FEMA NO. 4928CHEBI:141567alphaMethylthiopheneThiophene, 2methylRefChem:476298DTXCID7041883
Database identifiers
- CAS
25154-40-9、554-14-3- PubChem CID
- 11126
- DTXSID
DTXSID3060291- ChEBI
CHEBI:141567- UNII
- 7115JAP77A
- EC Number
- 209-063-0
- Nikkaji
- J2.203.198H、J6.459I
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 28.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 6
- Formal charge
- 0
- Complexity
- 43.2
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Thiophenes
SpringerMaterials PropertiesSchoenflies notation
LogP
2.33
2.33
Flavoring AgentsEU Flavoring substances
Solubility112.6 mg/L @ 25 °C (exp)
Boiling Point112.00 °C. @ 760.00 mm Hg
Melting Point-63.4 °C
Vapor Pressure24.9 [mmHg]
Physical Description
Clear colorless liquid; [Sigma-Aldrich MSDS]
Liquid
Physicochemical properties
- Melting point
- -63 °C · -63 °C (lit.)
- Boiling point
- 113 °C · 113 °C (lit.)
- Density
- 1.014 g/mL · 1.014 g/mL at 25 °C (lit.)
- vapor pressure
- 47.6 mm · 47.6 mm Hg ( 37.7 °C)
- refractive index
- 20 · n20/D 1.52(lit.)
- FLAVIS Number
- 15.091 · 15.091 | 2-Methylthiophene
- Flash point
- 45 °F · 45 °F
- storage temp.
- 2 · 2-8°C
- solubility
- immiscible
- form
- Liquid
- Specific Gravity
- 1.025 · 1.025 (20℃)
- color
- Clear colorless to yellow
- Odor
- 0.01 % · at 0.01 % in propylene glycol. sulfurous alliaceous onion roasted green
- Odor Type
- sulfurous
- Water Solubility
- immiscible
- Specific Heat Capacity
- 1.53 J/ · Cp(liquid): 1.53 J/(g·K), at 25℃
- BRN
- 103734 · 103734
- Henry's Law Constant
- 4.1 · 4.1×10-3 mol/(m3Pa) at 25℃, Brockbank (2013)
- InChI
- 1S/C5H6S/c1-5-3-2-4-6-5/h2-4H,1H3
- InChIKey
- XQQBUAPQHNYYRS-UHFFFAOYSA-N
- SMILES
- Cc1cccs1
- LogP
- 2.33 · 2.330
- CAS DataBase Reference
- 554 · 554-14-3(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 7115 JAP77A · 7115JAP77A
- NIST Chemistry Reference
- 2 · Thiophene, 2-methyl-(554-14-3)
- EPA Substance Registry System
- 2 · Thiophene, 2-methyl- (554-14-3)
- UNSPSC Code
- 85151701 · 85151701
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 2 · GHS02
- Signal word
- Danger
- Hazard statements
- 225 · H225
- Precautionary statements
- 210 · P210-P370+P378-P403+P235
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- F,Xn,Xi
- Risk Statements
- 11 · 11-22-36/37/38-37-2017/11/22
- Safety Statements
- 16 · 16-37/39-26-36-33-7/9
- RIDADR
- 1993 · UN 1993 3/PG 2
- WGK Germany
- 3 · 3
- RTECS
- 9625000 · XM9625000
- F
- 10 · 10-13
- TSCA
- TSCA listed
- HazardClass
- 3 · 3
- PackingGroup
- II
- HS Code
- 29349990 · 29349990
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 2 · Flam. Liq. 2
- Limited Quantities
- 1 L · 1.0 L (0.3 gallon) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 0.8% (11 of 1456) of reports.
Danger
H225 (10.8%): Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P317, P321, P330, P362+P364, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1456 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Thiophene, 2-methyl-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
2-Methylthiophene: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Hazards SummaryMay cause irritation; [Sigma-Aldrich MSDS]
Hazard Classes and CategoriesFlam. Liq. 2 (10.8%)
Toxicology
Toxicity DataLC50 (mouse) = 11,500 mg/m3/2hr
Safety data
- F
- 10-13
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- XM9625000
- ridadr
- UN 1993 3/PG 2
- hs_code
- 29349990
- risk_code
- 11-22-36/37/38-37-2017/11/22
- Signal word
- Danger
- Symbol(GHS)
- GHS02
- hazard_code
- F,Xn,Xi
- safety_code
- 16-37/39-26-36-33-7/9
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
- II
- Hazard statements
- H225
- Limited Quantities
- 1.0 L (0.3 gallon) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
- Hazard Classifications
- Flam. Liq. 2
- Precautionary statements
- P210-P370+P378-P403+P235
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
UsesFlavoring agent that naturally occurs in grilled and roasted beef, papaya, cooked shrimp, whiskey, and in trace amounts in roasted chicken; [ExPub: EFSA]
General Manufacturing InformationThiophene, 2-methyl-: ACTIVE
Applications
Uses2-Methylthiophene, is used as a flavoring agent that naturally occurs in grilled and roasted beef, papaya, cooked shrimp, whiskey, and in trace amounts in roasted chicken;
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
T&W GROUP021-61551611 13296011611 · [email protected]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]
科瑞迪化学400-821-5857 021-64326257 · [email protected]
Syntechem Co.,Ltd[email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
北京华威锐科化工有限公司0757-86329057 18934348241 · [email protected]
武汉易泰科技有限公司上海分公司18930552037 · [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]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
上海隆盛化工有限公司58099637 13585536065 · [email protected]
武汉至精诚医药技术有限公司13871097899
杭州东帆化学有限公司86-0571-85151182
孝感深远化工有限公司15527621225; 15527621225 · [email protected]
山东西亚化学有限公司13355009207 13355009207 · [email protected]
玛雅试剂+86 (573) 82222445 (0)18006601000 452520369 · [email protected]
四川库利南科技有限公司400-1166-196 18981987031 · [email protected]
天津希恩思生化科技有限公司400 638 7771 · [email protected]
河南多贝化工有限公司0370-2785118 17550508557 · [email protected]
斯百全化学（上海）有限公司021-021-021-67601398-809-809-809 15221380277 · [email protected]
艾科试剂4008-755-333 18080918076 · [email protected]
上海思域化工科技有限公司86-21-34053660 · [email protected]
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江苏艾康生物医药研发有限公司025-66113011 13913916777 · [email protected]
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
上海贤鼎生物科技有限公司4009209199 · [email protected]
越林试剂021-62960152 · [email protected]
Clearsynth Labs Limited+91-22-26355700 · [email protected]
北京环宇世纪化学科技有限公司hysj_bj.com
湖北鑫源顺医药化工有限公司13971561712, 13995564702, 027-50664929 · [email protected]
上海将来实业股份有限公司021-61552785 · [email protected]
安徽科迪达化工有限公司0554-2106669 · [email protected]
HBCChem, Inc.+1-510-219-6317 · [email protected]
日照力德士化工有限公司010-51268198 · [email protected]
郑州阿尔法化工有限公司0371-53732842 15981811963 · [email protected]
郑州鸿晟医药科技有限公司0371-0371-13526885213 15637198702 · [email protected]
美岚实业（上海）有限公司021-58958189 · [email protected]
上海石洋化工有限公司021-56795766 · [email protected]
上海爱蝶实业有限公司021-58957966 18930537195 · [email protected]
成都零六生物科技有限公司400-1166-196 13458535857 · [email protected]
广拓化学（上海）有限公司021-60899189-8001 18918189673 · [email protected]
雷丁试剂0510-85629785 18013409632 · [email protected]
Additional notes
DefinitionChEBI: 2-methylthiophene is a member of the class of thiophenes that is thiophene in which the hydrogen atom at position 2 is substituted by a methyl group. It has a role as a flavouring agent and a Maillard reaction product. It is a member of thiophenes and a volatile organic compound. It is functionally related to a thiophene.
Related reactions
50 records
Linked notes
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