ContaminantDB: 2-Acetylthiophene

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-25 23:42:30 UTC

Update Date

2016-11-09 01:18:27 UTC

Accession Number

CHEM027394

Identification

Common Name

2-Acetylthiophene

Class

Small Molecule

Description

2-Acetylthiophene is found in kohlrabi. 2-Acetylthiophene is organoleptic which contributes to several aromas.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
1-(2-Thienyl)-ethanone	HMDB
1-(2-Thienyl)ethanone	HMDB
1-(2-Thienyl)ethanone, 9ci	HMDB
1-Thiophen-2-yl-ethanone	HMDB
2-Acethylthiophene	HMDB
2-Acetothienone	HMDB
2-Acetothiophene	HMDB
2-Acetylthiophen	HMDB
2-Thienyl methyl ketone	HMDB
alpha-Acetylthiophene	HMDB
Ketone, methyl 2-thienyl	HMDB
Methyl 2-thienyl ketone	HMDB
Methyl-2-thienyl ketone	HMDB
THIOPHENE,2-acetyl	HMDB
2-Acetylthiophene	MeSH

Chemical Formula

C₆H₆OS

Average Molecular Mass

126.176 g/mol

Monoisotopic Mass

126.014 g/mol

CAS Registry Number

88-15-3

IUPAC Name

1-(thiophen-2-yl)ethan-1-one

Traditional Name

2-acetylthiophene

SMILES

CC(=O)C1=CC=CS1

InChI Identifier

InChI=1S/C6H6OS/c1-5(7)6-3-2-4-8-6/h2-4H,1H3

InChI Key

WYJOVVXUZNRJQY-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
Heteroaromatic compound
Thiophene
Organoheterocyclic compound
Organic oxide
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.91 g/L	ALOGPS
logP	1.28	ALOGPS
logP	1.44	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	14.96	ChemAxon
pKa (Strongest Basic)	-7.8	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	33.35 m³·mol⁻¹	ChemAxon
Polarizability	12.72 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-03fr-3900000000-f96bcae1b452aa83d4c8	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-03di-7900000000-857b33ff69870de2f340	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-03fr-3900000000-f96bcae1b452aa83d4c8	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-03di-7900000000-857b33ff69870de2f340	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-06vu-9400000000-51103572f0e23662b98b	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-056r-0900000000-2f4fa00685ac1768a357	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0900000000-e07fd7b790d62f487ffd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-4900000000-c401ba1f2ff8b40736a0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0900000000-a22e2fdb212f2aae61db	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0059-5900000000-66a4340e769e9d088d0f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-c7e99f903fd6cdfa6f18	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-9100000000-7543ad714c7071e1a725	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-9000000000-7d99ce9954aa98dbedf6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-aa4ca3b62a339ccc651a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004l-6900000000-d9c3fc40dd5da9ccf9eb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9100000000-00c18beba67e86df50e2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-9a655bce1c1c041d1dd7	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0033133

FooDB ID

FDB011134

Phenol Explorer ID

Not Available

KNApSAcK ID

C00054096

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

6654

ChEBI ID

Not Available

PubChem Compound ID

6920

Kegg Compound ID

Not Available

YMDB ID

YMDB01431

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

2-Acetylthiophene (CHEM027394)

Structure for CHEM027394: 2-Acetylthiophene