3-Acetyl-2,5-dimethylthiophene - CAS 2530-10-1

Catalog:	BB018850
Product Name:	3-Acetyl-2,5-dimethylthiophene
CAS:	2530-10-1
Synonyms:	1-(2,5-dimethylthiophen-3-yl)ethanone

Technical Data

Safety and Hazards

Patents

Literatures

Computed Properties

IUPAC Name:	1-(2,5-dimethylthiophen-3-yl)ethanone
Description:	3-Acetyl-2,5-dimethylthiophene (CAS# 2530-10-1) is an antibacterial agent.
Molecular Weight:	154.23
Molecular Formula:	C8H10OS
Canonical SMILES:	CC1=CC(=C(S1)C)C(=O)C
InChI:	InChI=1S/C8H10OS/c1-5-4-8(6(2)9)7(3)10-5/h4H,1-3H3
InChI Key:	PUSJAEJRDNPYKM-UHFFFAOYSA-N
Boiling Point:	223.1 °C / 760 mmHg
Density:	1.08 g/cm³
Solubility:	447.6 mg/L at 25 °C (est)
Appearance:	Colorless to orange clear liquid
Storage:	Keep in dark place. Sealed in dry. Room temperature.
MDL:	MFCD00009763
LogP:	2.56750

Publication Number	Title	Priority Date
CN-113244261-A	Application of CAP activated physiological saline in cell metabolism regulation and tumor treatment and medicine	20210326
WO-2021193834-A1	Mammal repellent	20200325
CN-110568103-A	Deuterium-substituted marker and application thereof in detection of edible essence 3-acetyl-2, 5-dimethylthiophene	20190920
US-2021164967-A1	Olfactory receptor involved in the perception of musk fragrance and the use thereof	20171205
CN-108013426-A	A kind of roast beef essence and preparation method thereof	20171103

PMID	Publication Date	Title	Journal
21228758	20110112	Synthesis and anti-bacterial activities of a bis-chalcone derived from thiophene and its bis-cyclized products	Molecules (Basel, Switzerland)
21588620	20100811	(E)-1-(2,5-Dimethyl-3-thien-yl)-3-(2-hy-droxy-phen-yl)prop-2-en-1-one	Acta crystallographica. Section E, Structure reports online
19962340	20100101	Microwave assisted synthesis, characterization and biological evaluation of palladium and platinum complexes with azomethines	Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
21583443	20090701	(2E,2'E)-1,1'-Bis(2,5-dimethyl-3-thien-yl)-3,3'-(p-phenyl-ene)diprop-2-en-1-one	Acta crystallographica. Section E, Structure reports online
15962942	20050601	Prediction of genotoxicity of chemical compounds by statistical learning methods	Chemical research in toxicology

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Related Functional Groups

Thiophenes

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1-(4-Bromo-5-propylthiophen-2-yl)ethanone
[851176-37-9]
2-Morpholino-2-(2-thienyl)ethylamine
[937599-90-1]
Ethyl 2-((4-(thiophen-2-yl)pyrimidin-2-yl)thio)acetate
[308831-93-8]
Ethyl 2-[(ethoxycarbonyl)amino]-4-methyl-5-(4-nitrophenyl)-3-thiophenecarboxylate
[350990-31-7]
Ethyl 2-amino-4-(2,5-dimethylphenyl)-5-methylthiophene-3-carboxylate
[325724-66-1]
Ethyl 2-amino-4-(2-chlorophenyl)thiophene-3-carboxylate

GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	144
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	154.04523611
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	154.04523611
Rotatable Bond Count:	1
Topological Polar Surface Area:	45.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.1