Showing Compound 2-Pentylthiophene (FDB019955)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:42 UTC

Update date

2019-11-26 03:18:10 UTC

Primary ID

FDB019955

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-Pentylthiophene

Description

2-Pentylthiophene belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. 2-Pentylthiophene is a sweet, cranberry, and fatty tasting compound. 2-Pentylthiophene has been detected, but not quantified in, several different foods, such as common mushrooms (Agaricus bisporus), herbs and spices, mushrooms, and oyster mushrooms (Pleurotus ostreatus). This could make 2-pentylthiophene a potential biomarker for the consumption of these foods. 2-Pentylthiophene, with regard to humans, has been found to be associated with several diseases such as pervasive developmental disorder not otherwise specified and autism; 2-pentylthiophene has also been linked to the inborn metabolic disorder celiac disease. Based on a literature review very few articles have been published on 2-Pentylthiophene.

CAS Number

4861-58-9

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
1-Methylbutylthiophene	HMDB
2-N-Amylthiophene	HMDB
2-N-Pentylthiophene	HMDB
2-Pentyl-thiophene	HMDB
2-n-Amylthiophene	biospider
2-n-Pentylthiophene	biospider
Thiophene, 2-pentyl-	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.057 g/L	ALOGPS
logP	4.39	ALOGPS
logP	4.18	ChemAxon
logS	-3.4	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	46.55 m³·mol⁻¹	ChemAxon
Polarizability	18.76 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

C9H14S

IUPAC name

2-pentylthiophene

InChI Identifier

InChI=1S/C9H14S/c1-2-3-4-6-9-7-5-8-10-9/h5,7-8H,2-4,6H2,1H3

InChI Key

NOYVOSGVFSEKPR-UHFFFAOYSA-N

Isomeric SMILES

CCCCCC1=CC=CS1

Average Molecular Weight

154.272

Monoisotopic Molecular Weight

154.081621138

Classification

Description

Belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Heteroaromatic compounds

Sub Class

Not Available

Direct Parent

Heteroaromatic compounds

Alternative Parents

Substituents

Heteroaromatic compound
Thiophene
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

Biological location:

Subcellular:

Biofluid and excreta:

Role

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 70.07%; H 9.15%; S 20.78%	DFC
Melting Point	Not Available
Boiling Point	Bp8 74.5°	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	d204 0.94	DFC
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	2-Pentylthiophene, non-derivatized, GC-MS Spectrum	splash10-0002-9200000000-67b9e327bdc1a8ebc8c9	Spectrum
GC-MS	2-Pentylthiophene, non-derivatized, GC-MS Spectrum	splash10-0002-9200000000-67b9e327bdc1a8ebc8c9	Spectrum
Predicted GC-MS	2-Pentylthiophene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-002e-9300000000-b12c7e1aa288b8952c92	Spectrum
Predicted GC-MS	2-Pentylthiophene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	2-Pentylthiophene, 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-0900000000-1e4ed805ae22c7f413c4	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ab9-9800000000-85e720996ac9d5b89fcf	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-d40ca661bf5c3c99bbc8	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-9ff2aa5516dd2a5e79ca	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-1900000000-f0518d5eac2a37ed32aa	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9100000000-67c664332091be641693	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0btd-9700000000-f015f26343976aa6c397	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052f-9200000000-a02c1f6c7b074c77c64a	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014j-9000000000-63d55ba07042421cc8d9	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-f7e6ff7e0074f1c4f824	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-2900000000-a4743750430997a8f389	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001j-9100000000-7af7e0d3b68e75e3b80d	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

19749

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

20995

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB40240

CRC / DFC (Dictionary of Food Compounds) ID

MGY71-B:MGY71-B

EAFUS ID

2925

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

4861-58-9

GoodScent ID

rw1048891

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
sweet	Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
fruit	Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
fruity	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fatty	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cranberry	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.