Showing Compound 1-(2-Thienyl)-1-butanone (FDB010920)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:22 UTC

Update date

2015-07-20 22:36:30 UTC

Primary ID

FDB010920

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

1-(2-Thienyl)-1-butanone

Description

1-(2-Thienyl)-1-butanone 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. 1-(2-Thienyl)-1-butanone is a beef, grilled, and roast tasting compound. Based on a literature review very few articles have been published on 1-(2-Thienyl)-1-butanone.

CAS Number

5333-83-5

Structure

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

Synonyms

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Synonym	Source
1-(2-Thienyl)butan-1-one	HMDB
1-(Thiophen-2-yl)butan-1-one	HMDB
1-(thiophen-2-yl)butan-1-one	biospider
1-Butanone, 1-(2-thienyl)-	biospider
1-Thien-2-ylbutan-1-one	HMDB
1-thien-2-ylbutan-1-one	biospider
1-Thiophen-2-yl-butan-1-one	HMDB
2-Butyrothienone	HMDB
2-Butyrylthiophene	HMDB
Ketone, propyl 2-thienyl	HMDB

Showing 1 to 10 of 11 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.41 g/L	ALOGPS
logP	2.42	ALOGPS
logP	2.59	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	16.2	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	3	ChemAxon
Refractivity	42.58 m³·mol⁻¹	ChemAxon
Polarizability	16.63 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

C8H10OS

IUPAC name

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

InChI Identifier

InChI=1S/C8H10OS/c1-2-4-7(9)8-5-3-6-10-8/h3,5-6H,2,4H2,1H3

InChI Key

YXHIINNJOGKPLF-UHFFFAOYSA-N

Isomeric SMILES

CCCC(=O)C1=CC=CS1

Average Molecular Weight

154.229

Monoisotopic Molecular Weight

154.045235632

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

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp3 97°	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 62.30%; H 6.53%; O 10.37%; S 20.79%	DFC
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	1-(2-Thienyl)-1-butanone, non-derivatized, GC-MS Spectrum	splash10-03dr-9700000000-d1bc4965f6fde2d69dad	Spectrum
GC-MS	1-(2-Thienyl)-1-butanone, non-derivatized, GC-MS Spectrum	splash10-03dr-9700000000-d1bc4965f6fde2d69dad	Spectrum
Predicted GC-MS	1-(2-Thienyl)-1-butanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-03di-3900000000-b3442f78629233e41b4d	Spectrum
Predicted GC-MS	1-(2-Thienyl)-1-butanone, 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	splash10-0a4i-0900000000-a749b45a13a469785c6c	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ab9-9800000000-565980ed80692e14f32c	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000f-9300000000-2e1bc2793b67e73ea3aa	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-2583f364dfcf3d3a3e74	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ue9-4900000000-c069562202953d594839	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9100000000-4b698be9e58f650f1c50	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0f89-9500000000-58fc8362e257376702e8	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-9000000000-7d99ce9954aa98dbedf6	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9000000000-c18b7c1dd31119d39f48	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0900000000-add1d6aad41ce092391c	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-2900000000-91918d9f93fd6020cbbc	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-4900000000-73cf91d2e1e68c127e40	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

71573

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

79248

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB32935

CRC / DFC (Dictionary of Food Compounds) ID

FVQ78-W:FVQ78-W

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

rw1583951

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

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Flavor	Citations
beef	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
grilled	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
roast	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.