Showing Compound 2-Propanoylthiophene (FDB011165)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:30 UTC

Update date

2015-07-20 22:38:32 UTC

Primary ID

FDB011165

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-Propanoylthiophene

Description

2-Propanoylthiophene 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-Propanoylthiophene is a caramel and creamy tasting compound. Based on a literature review very few articles have been published on 2-Propanoylthiophene.

CAS Number

13679-75-9

Structure

MOL SDF PDB SMILES InChI

Synonyms

Show entries

Search:

Synonym	Source
1 -(Thienyl)-1 -propanone	HMDB
1-(2-THIENYL)-1-propanone	HMDB
1-(2-THIENYL)-1-PROPANONE	biospider
1-(2-Thienyl)-1-propanone, 9ci	HMDB
1-(2-Thienyl)-1-propanone, 9CI	db_source
1-(2-Thienyl)propan-1-one	HMDB
1-(2-Thienyl)propanone	HMDB
1-(Thiophen-2-yl)propan-1-one	HMDB
1-(thiophen-2-yl)propan-1-one	biospider
1-Propanone, 1-(2-thienyl)-	biospider

Showing 1 to 10 of 23 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.62 g/L	ALOGPS
logP	1.94	ALOGPS
logP	2.14	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	15.54	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	2	ChemAxon
Refractivity	37.98 m³·mol⁻¹	ChemAxon
Polarizability	14.81 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-(thiophen-2-yl)propan-1-one

InChI Identifier

InChI=1S/C7H8OS/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H3

InChI Key

MFPZQZZWAMAHOY-UHFFFAOYSA-N

Isomeric SMILES

CCC(=O)C1=CC=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

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Show entries

Search:

Property	Value	Reference
Boiling Point	Bp11 100-101°	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	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	2-Propanoylthiophene, non-derivatized, GC-MS Spectrum	splash10-03di-6900000000-687b74b54553e39ce68b	Spectrum
GC-MS	2-Propanoylthiophene, non-derivatized, GC-MS Spectrum	splash10-03di-6900000000-687b74b54553e39ce68b	Spectrum
Predicted GC-MS	2-Propanoylthiophene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-03di-3900000000-f29c630c029d8c131288	Spectrum
Predicted GC-MS	2-Propanoylthiophene, 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	splash10-0006-0900000000-b9632053f38106d4efbe	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052f-7900000000-0e4d25fc663a434c0b07	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0umi-9200000000-f3ff9d4306420571e86c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-cdf74ecb7667544689c7	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-8900000000-d49267c34d8eb2dd76c3	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-861cde923ef211bfeb87	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001r-9700000000-e76494dcf91c1626c9c6	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-9000000000-7d99ce9954aa98dbedf6	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9000000000-5be86d7ac832ffee1332	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-1900000000-d138644e1ca77c20d7b6	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0btc-8900000000-1f07486c9cde8aaa67e2	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-9700000000-78312ae70dda8c498363	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

24390

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

26179

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB33159

CRC / DFC (Dictionary of Food Compounds) ID

GBZ65-K:GBZ65-K

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

rw1150811

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

Show entries

Search:

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

Show entries

Search:

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

Showing 1 to 2 of 2 entries

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference