Showing Compound 2-Acetyl-3-methylthiophene (FDB021474)

Record Information

Version

1.0

Creation date

2010-04-08 22:15:43 UTC

Update date

2015-07-21 06:53:24 UTC

Primary ID

FDB021474

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-Acetyl-3-methylthiophene

Description

2-Acetyl-3-methylthiophene 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. 2-Acetyl-3-methylthiophene is an almond, cananga, and floral tasting compound. Based on a literature review very few articles have been published on 2-Acetyl-3-methylthiophene.

CAS Number

13679-72-6

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
1-(3-Methyl-2-thienyl)-ethanone	HMDB
1-(3-Methyl-2-thienyl)ethan-1-one	HMDB
1-(3-Methyl-2-thienyl)ethanone	HMDB
1-(3-Methyl-2-thienyl)ethanone, 9ci	HMDB
3-Methyl-2-acetylthiophene	HMDB
Methyl 3-methyl-2-thienyl ketone, 8ci	HMDB
Thiophene, 2-acetyl-3-methyl	HMDB
1-(3-Methyl-2-thienyl)ethanone, 9CI	db_source
3-methyl-2-acetylthiophene	biospider
Ethanone, 1-(3-methyl-2-thienyl)-	biospider
Methyl 3-methyl-2-thienyl ketone, 8CI	db_source

Predicted Properties

Property	Value	Source
Water Solubility	0.66 g/L	ALOGPS
logP	1.63	ALOGPS
logP	1.96	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	15.18	ChemAxon
pKa (Strongest Basic)	-7.7	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	38.39 m³·mol⁻¹	ChemAxon
Polarizability	14.71 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

Chemical Formula

C7H8OS

IUPAC name

1-(3-methylthiophen-2-yl)ethan-1-one

InChI Identifier

InChI=1S/C7H8OS/c1-5-3-4-9-7(5)6(2)8/h3-4H,1-2H3

InChI Key

YBJDKNXEWQSGEL-UHFFFAOYSA-N

Isomeric SMILES

CC(=O)C1=C(C)C=CS1

Average Molecular Weight

140.203

Monoisotopic Molecular Weight

140.029585568

Classification

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

Ontology

Disposition

Source:

Food

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 59.97%; H 5.75%; O 11.41%; S 22.87%	DFC
Melting Point	Not Available
Boiling Point	Bp14 98-99°	DFC
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	n20D 1.5620	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	2-Acetyl-3-methylthiophene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0f97-9500000000-40c17230c002409b1367	Spectrum
Predicted GC-MS	2-Acetyl-3-methylthiophene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-006x-2900000000-934bad5e038d89d63d9f	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0900000000-64fbf273b89eee9caf65	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-002b-9100000000-6134296d6b964004235d	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-1900000000-221f71a4fffcf992f458	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000b-7900000000-7d25e934e4c5dd2323ef	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-34057fcd60a9c39c7f6d	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-4900000000-676fbed03c5f67341525	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9500000000-806364d7beec97d965e8	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004r-9000000000-c51fc9a55c11dd9776db	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9300000000-1beb0907d2af63797b43	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052b-9100000000-a8d19e8db2d8ab58230d	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a5a-9000000000-3ce156f2703938e6ccca	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

75477

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

83653

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB41502

CRC / DFC (Dictionary of Food Compounds) ID

NZB67-H:NZB67-H

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1056521

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
phenolic	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
wintergreen	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
almond	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
floral	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cananga	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.