Showing Compound Methyl pentyl disulfide (FDB003176)

Record Information

Version

1.0

Creation date

2010-04-08 22:05:41 UTC

Update date

2020-02-24 19:10:41 UTC

Primary ID

FDB003176

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Methyl pentyl disulfide

Description

Methyl pentyl disulfide belongs to the class of organic compounds known as dialkyldisulfides. These are organic compounds containing a disulfide group R-SS-R' where R and R' are both alkyl groups. Methyl pentyl disulfide is an onion and sulfurous tasting compound. Methyl pentyl disulfide has been detected, but not quantified in, several different foods, such as garden onion (var.), garden onions (Allium cepa), green onion, welsh onions (Allium fistulosum), and onion-family vegetables. This could make methyl pentyl disulfide a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Methyl pentyl disulfide.

CAS Number

72437-68-4

Structure

MOL SDF PDB SMILES InChI

Synonyms

Show entries

Search:

Synonym	Source
1-(Methyldisulfanyl)pentane	HMDB
1-(Methyldisulphanyl)pentane	Generator
2,3-Dithiaoctane	HMDB
Amyl methyl disulfide	HMDB
Disulfide, methyl pentyl	HMDB
Methyl N-amyl disulfide	HMDB
Methyl n-amyl disulfide	biospider
Methyl N-pentyl disulphide	HMDB
Methyl n-pentyl disulphide	biospider
Methyl pentyl disulfide, 9ci	HMDB

Showing 1 to 10 of 12 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.13 g/L	ALOGPS
logP	3.4	ALOGPS
logP	3.09	ChemAxon
logS	-3.1	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	45.59 m³·mol⁻¹	ChemAxon
Polarizability	18.08 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

C6H14S2

IUPAC name

1-(methyldisulfanyl)pentane

InChI Identifier

InChI=1S/C6H14S2/c1-3-4-5-6-8-7-2/h3-6H2,1-2H3

InChI Key

VDJXDNLYBDHPHP-UHFFFAOYSA-N

Isomeric SMILES

CCCCCSSC

Average Molecular Weight

150.305

Monoisotopic Molecular Weight

150.053691828

Classification

Description

Belongs to the class of organic compounds known as dialkyldisulfides. These are organic compounds containing a disulfide group R-SS-R' where R and R' are both alkyl groups.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Organic disulfides

Sub Class

Dialkyldisulfides

Direct Parent

Dialkyldisulfides

Alternative Parents

Substituents

Dialkyldisulfide
Sulfenyl compound
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Plant

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Show entries

Search:

Property	Value	Reference
Boiling Point	Not Available
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 47.95%; H 9.39%; S 42.67%	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	Methyl pentyl disulfide, non-derivatized, GC-MS Spectrum	splash10-007o-9400000000-793ea6fa0781fadaeedb	Spectrum
GC-MS	Methyl pentyl disulfide, non-derivatized, GC-MS Spectrum	splash10-007o-9400000000-793ea6fa0781fadaeedb	Spectrum
Predicted GC-MS	Methyl pentyl disulfide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0097-9100000000-4338c2d1f52d8353de7c	Spectrum
Predicted GC-MS	Methyl pentyl disulfide, 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	splash10-0udi-2900000000-1b34198f7a4f7d70098a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fk9-9500000000-adaf08df739e1dad2647	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0abd-9000000000-c1a6d2196bdf0b6886dc	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-5900000000-c868a897b0259de9864d	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0f6y-9400000000-297b09097df3148c99c1	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0f96-9100000000-4075127be81bfadeac00	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0ufv-8900000000-b26c5a6d6d62272d4e0e	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9000000000-15d2a4d96ff1be204b50	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-1d58e6810a052e42af36	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0uk9-9700000000-eced5bf6754144042f31	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-1aac9d740efb728b83c7	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9000000000-2358937c062a8a489852	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

455742

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

522459

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB31161

CRC / DFC (Dictionary of Food Compounds) ID

CSJ40-U:CSJ41-V

EAFUS ID

205

Dr. Duke ID

METHYL-PENTYL-DISULFIDE

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

rw1581901

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

— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).