Showing Compound 2-Acetyl-5-methylthiophene (FDB011131)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:29 UTC

Update date

2019-11-26 03:04:36 UTC

Primary ID

FDB011131

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-Acetyl-5-methylthiophene

Description

2-Acetyl-5-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-5-methylthiophene has been detected, but not quantified in, a few different foods, such as arabica coffees (Coffea arabica), coffee and coffee products, and robusta coffees (Coffea canephora). This could make 2-acetyl-5-methylthiophene a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Acetyl-5-methylthiophene.

CAS Number

13679-74-8

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
-Methyl-5-acetylthiophene	HMDB
1-(5-Methyl-2-thienyl)-ethanone	HMDB
1-(5-Methyl-2-thienyl)ethan-1-one	HMDB
1-(5-Methyl-2-thienyl)ethanone	HMDB
1-(5-Methyl-2-thienyl)ethanone, 9ci	HMDB
1-(5-Methyl-2-thienyl)ethanone, 9CI	db_source
1-(5-Methylthiophen-2-yl)ethanone	HMDB
1-(5-methylthiophen-2-yl)ethanone	biospider
2-Methyl-5-acetylthiophene	HMDB
5-Methyl-2-acetylthiophene	HMDB

Showing 1 to 10 of 15 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.63 g/L	ALOGPS
logP	1.67	ALOGPS
logP	2.09	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	15.16	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	38.41 m³·mol⁻¹	ChemAxon
Polarizability	14.9 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-(5-methylthiophen-2-yl)ethan-1-one

InChI Identifier

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

InChI Key

YOSDTJYMDAEEAZ-UHFFFAOYSA-N

Isomeric SMILES

CC(=O)C1=CC=C(C)S1

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
2,5-disubstituted thiophene
Heteroaromatic compound
Thiophene
Organoheterocyclic compound
Organic oxide
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Food

Biological:

Plant:

Coffea

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp8 98-100°	DFC
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 59.97%; H 5.75%; O 11.41%; S 22.87%	DFC
Melting Point	Mp 25°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	2-Acetyl-5-methylthiophene, non-derivatized, GC-MS Spectrum	splash10-004l-6900000000-4c66752fc8804d643e45	Spectrum
GC-MS	2-Acetyl-5-methylthiophene, non-derivatized, GC-MS Spectrum	splash10-004l-6900000000-4c66752fc8804d643e45	Spectrum
Predicted GC-MS	2-Acetyl-5-methylthiophene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0f97-9500000000-221c37dd9da034c664ab	Spectrum
Predicted GC-MS	2-Acetyl-5-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-1900000000-640d0548b77c8bee049e	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-2900000000-d5cda2cde3b42a3cf496	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f6t-9100000000-778edf9bc1e5639e6a20	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-1900000000-8d2883b88cb85db2468d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000j-7900000000-379dca35222ec29a2d2d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052r-9000000000-c11026cd152a1cdb971c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9800000000-d308e316b19ec08aa047	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-a0a484d501488a121d7f	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0596-9000000000-aad30a1553a79b62b296	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9300000000-9f4e18798c9347ccb7fb	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9000000000-ec78a34f16e305ec52be	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052b-9100000000-1592b3cfba6fbe6f4a9e	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

75479

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

83655

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB33130

CRC / DFC (Dictionary of Food Compounds) ID

FZR92-D:FZR92-D

EAFUS ID

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

Not Available

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

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound 2-Acetyl-5-methylthiophene (FDB011131)

Structure for FDB011131 (2-Acetyl-5-methylthiophene)