2,5-Dimethylthiophene (HCID 12514)

Overview

2,5-Dimethylthiophene is a member of thiophenes.

Names & identifiers

Preferred name: 2,5-Dimethylthiophene
IUPAC: 2,5-dimethylthiophene
English name: 2,5-Dimethylthiophene
Molecular formula: C6H8S
Molecular weight: 112.19

Names & synonyms

2,5-DIMETHYLTHIOPHENE638-02-8Thiophene, 2,5-dimethyl-2,5-dimethyl-thiopheneMFCD000054522,5-dimethyl thiopheneV6DDX6WB12NSC-60689UNII-V6DDX6WB12NSC60689EINECS 211-313-92,5 Dimethylthiophene

Show more names

2,5-Thioxene2,5-DIMETHYTHIOPHENE2,5-Dimethylthiophene >2 5-DIMETHYLTHIOPHENE 98+%2,5-DIMETHYLTHIOPHENE, 98.5%2,5-Dimethylthiophene, 98.50%2,5-Dimethylthiophene USP/EP/BP2,5-DiMethylthiophene, 98.5% 25ML

Thiophene,5-dimethyl-SCHEMBL64283SCHEMBL126080SCHEMBL127992SCHEMBL1801431SCHEMBL3197397SCHEMBL3927968DTXSID2074295

Database identifiers

CAS: 638-02-8
PubChem CID: 12514
DTXSID: DTXSID2074295
ChEBI: CHEBI:167073
UNII: V6DDX6WB12
EC Number: 211-313-9
Nikkaji: J3.189.985K、J6.920E

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 28.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 7
Formal charge: 0
Complexity: 53.2

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Thiophenes

SpringerMaterials PropertiesSchoenflies notation

Flavoring AgentsEU Flavoring substances

Boiling Point135.00 °C. @ 760.00 mm Hg

Melting Point-62.6 °C

Vapor Pressure3.0 [mmHg]

Physicochemical properties

Melting point: -63 °C · -63°C
Boiling point: 134 °C/740 · 134 °C/740 mmHg (lit.)
Density: 0.985 g/mL · 0.985 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.512(lit.)
FLAVIS Number: 15.064 · 15.064 | 2,5-Dimethylthiophene
Flash point: 75 °F · 75 °F
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
form: Liquid
Specific Gravity: 0.985 · 0.985
color: Clear colorless to slightly yellow
Odor: 0.1 % · at 0.10 % in propylene glycol. nutty sulfury
Odor Type: sulfurous
biological source: synthetic
Water Solubility: Insoluble in water. Soluble in alcohol, ether and benzene.
BRN: 106450 · 106450
Henry's Law Constant: 3.7 · 3.7×10-3 mol/(m3Pa) at 25℃, Mazza (1980)
Major Application: flavors and fragrances
InChI: 1S/C6H8S/c1-5-3-4-6(2)7-5/h3-4H,1-2H3
InChIKey: GWQOOADXMVQEFT-UHFFFAOYSA-N
SMILES: Cc1ccc(C)s1
LogP: 2.523 · 2.523 (est)
CAS DataBase Reference: 638 · 638-02-8(CAS DataBase Reference)
FDA UNII: 6 DDX6WB12 · V6DDX6WB12
NIST Chemistry Reference: 2 · Thiophene, 2,5-dimethyl-(638-02-8)
EPA Substance Registry System: 2 · 2,5-Dimethylthiophene (638-02-8)
UNSPSC Code: 12352200 · 12352200
NACRES: 24 · NA.24
Symbol(GHS): 2 · GHS02
Signal word: Warning
Hazard statements: 226 · H226
Precautionary statements: 210 · P210-P403+P235
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xn,F,Xi
Risk Statements: 10 · 10-37-20/22
Safety Statements: 23 · 23-24/25-16-36-33-29-7/9-3/7/9
RIDADR: 1993 · UN 1993 3/PG 3
WGK Germany: 3 · 3
HazardClass: 3 · 3
PackingGroup: II
HS Code: 29349990 · 29349990
Storage Class: 3 · 3 - Flammable liquids
Hazard Classifications: 3 · Flam. Liq. 3
Limited Quantities: 5 L · 5.0 L (1.3 gallons) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H226 (100%): 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 1427 reports by companies from 6 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory Information · 3 items

Chemical: Thiophene, 2,5-dimethyl-

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

2,5-Dimethylthiophene: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryMay cause irritation; Harmful by inhalation; [Alfa Aesar MSDS] See Thiophene.

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN 1993 3/PG 3
hs_code: 29349990
risk_code: 10-37-20/22
Signal word: Warning
Symbol(GHS): GHS02
hazard_code: Xn,F,Xi
safety_code: 23-24/25-16-36-33-29-7/9-3/7/9
hazard_class: 3
Storage Class: 3 - Flammable liquids
packing_group: II
Hazard statements: H226
Limited Quantities: 5.0 L (1.3 gallons) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Hazard Classifications: Flam. Liq. 3
Precautionary statements: P210-P403+P235

Chemistry & industry

Pharmacology

Cellular LocationsMembrane

Applications · 2 items

Uses2,5-Dimethylthiophene is used as an intermediate in organic synthesis.

General Description2,5-Dimethylthiophene is a volatile flavoring compound that has been identified in the essential oil of onion. It is reported to be one of the sulfur-containing compounds formed via Maillard reaction/Strecker degradation of cysteine with furaneol.

Upstream & downstream products

Upstream raw materials

Downstream products

Thiophene(SIV) (9CI)5-Methylthiophene-2-carboxaldehyde 2,5-Dimethylthiophene-3-boronic acid 2-Methylthiophene 1-(2,5-dimethylthiophen-3-yl)-2-methylpropan-1-one 3-[2-(2,5-dimethylthiophen-3-yl)cyclopenten-1-yl]-2,5-dimethylthiophene CHEMBRDG-BB 4012561 2,5-Dimethyl-thiophene-3,4-dicarbonitrile

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]

Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]

枣庄九星生物科技有限公司0632-3759569 13589608009

Additional notes

DefinitionChEBI: 2,5-Dimethylthiophene is a member of thiophenes.

Related reactions

13 records

New reaction record

HRID 93532As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 127756As reactantuspto-grants-1981_03

HRID 357768As reactantuspto-grants-1998_11

HRID 460966As reactantuspto-grants-1977_12

HRID 812019As reactantTest data from https://doi.org/10.1039/C8SC04228D

HRID 904460As reactantuspto-grants-1980_10

HRID 1045044As reactantuspto-grants-2013_10

HRID 1589731As reactantuspto-grants-1993_04

Linked notes

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Basic information