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2-Acetyl-5-methylthiophene - ≥96.0% (GC), high purity , CAS No.13679-74-8

COA

Grade & Purity:

≥96%(GC)

Cas Number: 13679-74-8
Molecular Weight: 140.2
Beilstein Registry Number: 17(3/4)4550
EC Number: 237-181-2
MDL number: MFCD00014529
PubChem CID: 83655
PubChem SID: 488186199

In stock

Item Number

A113376

Grouped product items
SKU	Size	Availability	Price
A113376-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$10.90
A113376-5g	5g	4	$39.90
A113376-25g	25g	3	$179.90
A113376-100g	100g	2	$646.90

View related series

Five-Membered Heterocyclic Compounds (2064) thiophenes (401)

Basic Description

Synonyms	DTXSID10159932 \| MFCD00014529 \| AKOS000200731 \| 97YBD5W80B \| 2HS3I278W9 \| InChI=1/C7H8OS/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3 \| PS-6271 \| AB01148 \| EINECS 237-181-2 \| 4'-(Benzyloxy) acetophenone \| FT-0610963 \| Methylthienylcetone \| 5-methyl-2-acetylthiophene
Specifications & Purity	≥96%(GC)
Storage Temp	Argon charged
Shipped In	Normal
Product Description	description： 2-Acetyl-5-methylthiophene is a volatile organic compound formed during the reaction between L-cysteine and dihydroxyacetone in glycerine or triglyceride solvent system. It can be prepared by reacting 2-methylthiophene with acetic anhydride. 2-Acetyl-5-methylthiophene undergoes palladium-catalyzed cross-coupling reaction with aryl bromides to form C-4 arylated product. It reacts with 1,2-bis(5-formyl-2-methylthiophen-3-yl)cyclopentene via Aldol condensation to form a chalcone with photochromic property. The standard molar enthalpies of combustion, formation and vaporization of 2-acetyl-5-methylthiophene are 4341.9 ± 1.8kJ/mol, 158.0 ± 2.1kJ/mol and 62.0 ± 2.6kJ/mol, respectively. application： 2-Acetyl-5-methylthiophene may be used in the preparation of: • 2-ethyl-5-methylthiophene • (5-methylthiophen-2-yl)glyoxal • (2E)-1-(5-methylthiophen-2-yl)-3-(pyridin-3-yl)prop-2-en-1-one • ethyl 3-(5-methylthiophen-2-yl)-3-oxopropanoate

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organic oxygen compounds
  - Class Organooxygen compounds
    - Subclass Carbonyl compounds
      - Level5 Ketones
        Level6 Aryl ketones
        Level7 Aryl alkyl ketones

Kingdom	Organic compounds
Superclass	Organic oxygen compounds
Class	Organooxygen compounds
Subclass	Carbonyl compounds
Intermediate Tree Nodes	Ketones - Aryl ketones
Direct Parent	Aryl alkyl ketones
Alternative Parents	2,5-disubstituted thiophenes Heteroaromatic compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Aryl alkyl ketone - 2,5-disubstituted thiophene - Heteroaromatic compound - Thiophene - Organoheterocyclic compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Names and Identifiers

Pubchem Sid	488186199
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/488186199
IUPAC Name	1-(5-methylthiophen-2-yl)ethanone
INCHI	InChI=1S/C7H8OS/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3
InChIKey	YOSDTJYMDAEEAZ-UHFFFAOYSA-N
Smiles	CC1=CC=C(S1)C(=O)C
Isomeric SMILES	CC1=CC=C(S1)C(=O)C
WGK Germany	3
RTECS	OB4972000
UN Number	3335
Molecular Weight	140.2
Beilstein	17(3/4)4550
Reaxy-Rn	110854
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=110854&ln=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

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Analytical Chart:

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6 results found

Lot Number	Certificate Type	Date	Item
K2205006	Certificate of Analysis	Oct 21, 2022	A113376
K2205007	Certificate of Analysis	Oct 21, 2022	A113376
K2205008	Certificate of Analysis	Oct 21, 2022	A113376
B2327308	Certificate of Analysis	Oct 21, 2022	A113376
B2327312	Certificate of Analysis	Oct 21, 2022	A113376
C2203085	Certificate of Analysis	Mar 19, 2022	A113376

Chemical and Physical Properties

Sensitivity	Sensitive to air
Freezing Point(°C)	24 °C
Refractive Index	1.561
Flash Point(°C)	96 °C
Boil Point(°C)	65-67°C
Melt Point(°C)	24-28°C
Molecular Weight	140.200 g/mol
XLogP3	2.000
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	140.03 Da
Monoisotopic Mass	140.03 Da
Topological Polar Surface Area	45.300 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	122.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

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