ChemFOnt: Showing chemical card for 3-Acetyl-2,5-dimethylthiophene (CFc000021461)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:13:16 UTC

Chemfont ID

CFc000021461

Molecule Identification

Common Name

3-Acetyl-2,5-dimethylthiophene

Definition

3-Acetyl-2,5-dimethylthiophene is a flavouring ingredient.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-(2,5-Dimethyl-3-thienyl)-ethanone	HMDB
1-(2,5-Dimethyl-3-thienyl)ethanone	HMDB
1-(2,5-Dimethyl-3-thienyl)ethanone, 9ci	HMDB
2,5-Dimethyl-3-acetylthiophene	HMDB
2,5-Dimethyl-3-thienyl methyl ketone	HMDB
2,5-Dimethyl-3-thienyl methyl ketone, 8ci	HMDB
2,5-Dimethylthiophen-3-yl methyl ketone	HMDB
3-Acetyl-2,5-dimethyl thiophene	HMDB
Dimethylthienylcetone	HMDB
FEMA 3527	HMDB
Ketone, 2,5-dimethyl-3-thienyl methyl	HMDB

Chemical Formula

C₈H₁₀OS

Average Molecular Weight

154.229

Monoisotopic Molecular Weight

154.045235632

IUPAC Name

1-(2,5-dimethylthiophen-3-yl)ethan-1-one

Traditional Name

1-(2,5-dimethylthiophen-3-yl)ethanone

CAS Registry Number

2530-10-1

SMILES

CC(=O)C1=C(C)SC(C)=C1

InChI Identifier

InChI=1S/C8H10OS/c1-5-4-8(6(2)9)7(3)10-5/h4H,1-3H3

InChI Key

PUSJAEJRDNPYKM-UHFFFAOYSA-N

Chemical Taxonomy

Description

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.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Aryl alkyl ketones

Alternative Parents

Substituents

Aryl alkyl ketone
2,3,5-trisubstituted thiophene
Heteroaromatic compound
Thiophene
Organoheterocyclic compound
Organic oxide
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Cellular substructure

Extracellular (HMDB: HMDB0040589)
Cytoplasm (HMDB: HMDB0040589)

Source

Exogenous

Exogenous (HMDB: HMDB0040589)

Food

Food (HMDB: HMDB0040589)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0040589)

Biological role

Nutrient (HMDB: HMDB0040589)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.32 g/L	ALOGPS
logP	2.12	ALOGPS
logP	2.6	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	15.8	ChemAxon
pKa (Strongest Basic)	-7.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	43.68 m³·mol⁻¹	ChemAxon
Polarizability	16.91 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0040589

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020372

KNApSAcK ID

Not Available

Chemspider ID

453745

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

520191

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-Acetyl-2,5-dimethylthiophene (CFc000021461)

MOL for CFc000021461 (3-Acetyl-2,5-dimethylthiophene)

3D MOL for CFc000021461 (3-Acetyl-2,5-dimethylthiophene)

3D SDF for CFc000021461 (3-Acetyl-2,5-dimethylthiophene)

3D-SDF for CFc000021461 (3-Acetyl-2,5-dimethylthiophene)

PDB for CFc000021461 (3-Acetyl-2,5-dimethylthiophene)

3D PDB for CFc000021461 (3-Acetyl-2,5-dimethylthiophene)

SMILES for CFc000021461 (3-Acetyl-2,5-dimethylthiophene)

INCHI for CFc000021461 (3-Acetyl-2,5-dimethylthiophene)

Structure for CFc000021461 (3-Acetyl-2,5-dimethylthiophene)

3D Structure for CFc000021461 (3-Acetyl-2,5-dimethylthiophene)