3-Methyl-2-acetylthiophene

HCID 83653
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Basic information

CAS
13679-72-6
Standard SMILES
CC(=O)c1sccc1C
InChIKey
YBJDKNXEWQSGEL-UHFFFAOYSA-N
Molecular formula
C7H8OS
Average molar mass
140.2 g/mol
Monoisotopic mass
140.02958588

Overview

2-Acetyl-3-methylthiophene is an aromatic ketone.

Names & identifiers

Preferred name
3-Methyl-2-acetylthiophene
IUPAC
1-(3-methylthiophen-2-yl)ethanone
English name
2-Acetyl-3-methylthiophene
Molecular formula
C7H8OS
Molecular weight
140.2

Names & synonyms

2-Acetyl-3-methylthiophene13679-72-61-(3-methylthiophen-2-yl)ethanone1-(3-methylthiophen-2-yl)ethan-1-one3-methyl-2-acetylthiophene1-(3-Methyl-2-thienyl)ethanoneEthanone, 1-(3-methyl-2-thienyl)-1-(3-Methyl-2-thienyl)ethan-1-one2KD6HNJ9VWEINECS 237-179-1NSC-170616DTXSID90159930
Show more names
Thiophene, 2-acetyl-3-methyl2-ACETYL-3-METHYLTHIOPHENE,98%1-(3-Methyl-thiophen-2-yl)-ethanone76167 3-METHYL-2-ACETYLTHIOPHENE
NSC 1706161-(3-METHYLTHIEN-2-YL)ETHANONE3-METHYL-2-THIENYL METHYL KETONEKETONE, METHYL 3-METHYL-2-THIENYLRefChem:503643DTXCID7082421237-179-1MFCD00005443

Database identifiers

CAS
13679-72-6
PubChem CID
83653
DTXSID
DTXSID90159930
ChEBI
CHEBI:173592
UNII
2KD6HNJ9VW
EC Number
237-179-1
Nikkaji
J277.986B

Properties

Computed structural properties

XLogP
2
Topological polar surface area
45.3 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
2
Rotatable bonds
1
Heavy atoms
9

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift
Boiling Point216.00 °C. @ 760.00 mm Hg

Physicochemical properties

Boiling point
98 · 98-99 °C14 mm Hg(lit.)
Density
1.124 g/mL · 1.124 g/mL at 25 °C(lit.)
refractive index
20 · n20/D 1.562(lit.)
Flash point
199 °F · 199 °F
storage temp.
2 · 2-8°C
Specific Gravity
1.126 · 1.126

Safety & regulation

GHS classification

GHS Classification · 3 items

This chemical does not meet GHS hazard criteria for 94.7% (89 of 94) of all reports.

Not Classified

Aggregated GHS information provided per 94 reports by companies from 3 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory Information · 2 items

Commission Regulation (EC) No 1565/2000 (Repealed by Com.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

Ethanone, 1-(3-methyl-2-thienyl)-: Does not have an individual approval but may be used under an appropriate group standard

Peroxide Forming Chemical · 4 items

2-Acetyl-3-methylthiophene

D: Other compounds that may form peroxides

NFPA

A vacuum distillation of 2-acetyl-3-methylthiophene detonated on a lab bench. See Bretherick's.

Hazard Classes and CategoriesNot Classified

Safety data

wgk
3
hs_code
29349990
risk_code
20/21/22-22
Signal word
Warning
Symbol(GHS)
GHS06
hazard_code
Xi

Chemistry & industry

Pharmacology

Cellular LocationsCytoplasm

Applications

Uses2-Acetyl-3-methylthiophene has been used in:automated parallel synthesis of combinatorial arrays of individual chalcone derivativessynthesis of 2-hydroxy-4-(3-methylthiophen-2-yl)-4-oxobut-2-enoic acid

Upstream & downstream products

Suppliers57 total

郑州阿尔法化工有限公司+86-18530059196 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
Shaanxi Cuikang Pharmaceutical Technology Co., Ltd+86-13119157289 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]

Additional notes

DefinitionChEBI: 2-Acetyl-3-methylthiophene is an aromatic ketone.

Related reactions

2 records
New reaction record

Compound notes

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