ContaminantDB: METHYL PROPYL DISULFIDE

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:17:02 UTC

Update Date

2016-11-09 01:09:47 UTC

Accession Number

CHEM006725

Identification

Common Name

METHYL PROPYL DISULFIDE

Class

Small Molecule

Description

Methyl propyl disulfide is found in animal foods. Methyl propyl disulfide is a constituent of chive (Allium schoenoprasum) and other Allium species Methyl propyl disulfide is a flavouring component of onion oil. Also present in cooked cabbage, French fried potato, cooked beef, roasted peanut, brussel sprouts and tomato

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HMDB Contaminants - Feces

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
Methyl propyl disulphide	Generator
1-(Methyldisulfanyl)propane	HMDB
2,3-Dithiahexane	HMDB
Disulfide, methyl propyl	HMDB
FEMA 3201	HMDB
Methyl N-propyl disulfide	HMDB
Methyldithiopropane	HMDB
Propyl methyl disulfide	HMDB
1-(Methyldisulphanyl)propane	Generator

Chemical Formula

C₄H₁₀S₂

Average Molecular Mass

122.252 g/mol

Monoisotopic Mass

122.022 g/mol

CAS Registry Number

2179-60-4

IUPAC Name

1-(methyldisulfanyl)propane

Traditional Name

1-(methyldisulfanyl)propane

SMILES

CCCSSC

InChI Identifier

InChI=1S/C4H10S2/c1-3-4-6-5-2/h3-4H2,1-2H3

InChI Key

PUCHCUYBORIUSM-UHFFFAOYSA-N

Chemical Taxonomy

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

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.74 g/L	ALOGPS
logP	2.29	ALOGPS
logP	2.2	ChemAxon
logS	-2.2	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	36.39 m³·mol⁻¹	ChemAxon
Polarizability	13.91 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-002g-9000000000-c913fa68fe75a731022c	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-2900000000-346d63214e41ecce288f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-002f-9100000000-c89e5fe47b03ab3f71df	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-a1114efdff26eba08f68	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-7900000000-d5cdd9d0a056ba3ae138	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002g-9000000000-d0039029d5ddf8a27554	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002f-9000000000-3ab031d968b02dc529f6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-9100000000-c144c29af08fea7aeb4c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-9000000000-45a558a6ad8c6373380b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0005-9000000000-34ceeacb759c0729ed0b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004l-9100000000-e98ab421e7103cb01a69	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0092-9000000000-498988e80677173c5d53	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-805e94a62c745db2269f	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-009y-9100000000-565b74fcddcda22893e1	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0031872

FooDB ID

FDB008557

Phenol Explorer ID

Not Available

KNApSAcK ID

C00051577

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

15732

ChEBI ID

Not Available

PubChem Compound ID

16592

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

METHYL PROPYL DISULFIDE (CHEM006725)

Structure for CHEM006725: METHYL PROPYL DISULFIDE