Showing Compound Isopentyl mercaptan (FDB012097)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:59 UTC

Update date

2019-11-26 03:06:10 UTC

Primary ID

FDB012097

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Isopentyl mercaptan

Description

Isopentyl mercaptan belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. Isopentyl mercaptan is a glue and onion tasting compound. Isopentyl mercaptan has been detected, but not quantified in, alcoholic beverages. This could make isopentyl mercaptan a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Isopentyl mercaptan.

CAS Number

541-31-1

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
1-mercapto-3-Methylbutane	HMDB
2-Methyl-4-butanethiol	HMDB
3-Methyl-1-butanethiol	HMDB
3-Methyl-1-butylthiol	HMDB
3-Methylbutane-1-thiol	HMDB
3-Methylbutanethiol	HMDB
FEMA 3858	HMDB
Isoamyl mercaptan	HMDB
Isoamyl sulfhydrate	HMDB
Isoamyl thioalcohol	HMDB
Isoamylthiol	HMDB
Isopentanethiol	HMDB
Thioisoamyl alcohol	HMDB
1-Butanethiol, 3-methyl-	biospider
1-Mercapto-3-methylbutane	db_source
Isopentyl mercaptan	db_source

Predicted Properties

Property	Value	Source
Water Solubility	0.62 g/L	ALOGPS
logP	2.85	ALOGPS
logP	2.34	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	10.2	ChemAxon
pKa (Strongest Basic)	-9.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	32.71 m³·mol⁻¹	ChemAxon
Polarizability	13.1 Å³	ChemAxon
Number of Rings	0	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

C5H12S

IUPAC name

3-methylbutane-1-thiol

InChI Identifier

InChI=1S/C5H12S/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3

InChI Key

GIJGXNFNUUFEGH-UHFFFAOYSA-N

Isomeric SMILES

CC(C)CCS

Average Molecular Weight

104.214

Monoisotopic Molecular Weight

104.065971074

Classification

Description

Belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Thiols

Sub Class

Alkylthiols

Direct Parent

Alkylthiols

Alternative Parents

Hydrocarbon derivatives

Substituents

Alkylthiol
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Subcellular:

Source:

Food

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Nutrient

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 57.63%; H 11.61%; S 30.77%	DFC
Melting Point	Not Available
Boiling Point	Bp 116°	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 0.84	DFC
Refractive Index	n20D 1.4412	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Isopentyl mercaptan, non-derivatized, GC-MS Spectrum	splash10-0596-9000000000-008ee604b11d844c1846	Spectrum
GC-MS	Isopentyl mercaptan, non-derivatized, GC-MS Spectrum	splash10-0596-9000000000-008ee604b11d844c1846	Spectrum
Predicted GC-MS	Isopentyl mercaptan, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-9000000000-21846781cf355f8f1806	Spectrum
Predicted GC-MS	Isopentyl mercaptan, 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-3900000000-f73ca253abf58b5ba7ac	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ab9-7900000000-eaf94077084d0b0ac66f	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ab9-9000000000-d31b9cb208e5cb86b498	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-3900000000-1454d0db78f2f94258b5	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-4900000000-48b7bb95a24deb9a02c7	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9000000000-3f4055b3bab6ebed33ec	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ab9-9800000000-f5564e66c6cad09529e4	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05fr-9000000000-51ade429ff6c001849a0	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-a7b2ea948977e8822eec	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-daaf7f02535bb79206ea	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0900000000-0cd329184247ea390a54	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9000000000-942ac689538269d6ca7b	Spectrum

NMR

Not Available

External Links

ChemSpider ID

10462

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

10925

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB33902

CRC / DFC (Dictionary of Food Compounds) ID

HDD10-J:HDD10-J

EAFUS ID

2266

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

rw1108121

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

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference