Showing Compound S-Methyl hexanethioate (FDB019069)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:07 UTC

Update date

2019-11-26 03:17:03 UTC

Primary ID

FDB019069

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

S-Methyl hexanethioate

Description

S-Methyl hexanethioate belongs to the class of organic compounds known as fatty acyl thioesters. These are thioester derivatives of a fatty acid with the general formula RC(=O)SR', where R is the fatty acyl chain. Based on a literature review a small amount of articles have been published on S-Methyl hexanethioate.

CAS Number

2432-77-1

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
S-Methyl hexanethioic acid	Generator
FEMA 3862	HMDB
Hexanethioic acid, S-methyl ester	HMDB
Methanethiol caproate	HMDB
1-(Methylsulphanyl)hexan-1-one	Generator
Hexanethioic acid, s-methyl ester	biospider
S-Methyl hexanethioate	db_source

Predicted Properties

Property	Value	Source
Water Solubility	0.45 g/L	ALOGPS
logP	2.49	ALOGPS
logP	2.71	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Basic)	-6	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	5	ChemAxon
Refractivity	42.14 m³·mol⁻¹	ChemAxon
Polarizability	17.06 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

C7H14OS

IUPAC name

1-(methylsulfanyl)hexan-1-one

InChI Identifier

InChI=1S/C7H14OS/c1-3-4-5-6-7(8)9-2/h3-6H2,1-2H3

InChI Key

AKGAHYLJHAOPKQ-UHFFFAOYSA-N

Isomeric SMILES

CCCCCC(=O)SC

Average Molecular Weight

146.25

Monoisotopic Molecular Weight

146.07653576

Classification

Description

Belongs to the class of organic compounds known as fatty acyl thioesters. These are thioester derivatives of a fatty acid with the general formula RC(=O)SR', where R is the fatty acyl chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

Fatty acyl thioesters

Alternative Parents

Substituents

Fatty acyl thioester
Carbothioic s-ester
Thiocarboxylic acid ester
Sulfenyl compound
Thiocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Animal

Plant:

Poaceae

Biological location:

Biofluid and excreta:

Urine

Subcellular:

Cell and elements:

Extracellular

Process

Naturally occurring process:

Biological process:

Biochemical process:

Biochemical pathway:

Lipid metabolism pathway

Chemical reaction:

Lipid peroxidation

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 57.49%; H 9.65%; O 10.94%; S 21.93%	DFC
Melting Point	Not Available
Boiling Point	Bp15 50°	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	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	S-Methyl hexanethioate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0095-9100000000-3c336f53f836ad30e903	Spectrum
Predicted GC-MS	S-Methyl hexanethioate, 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	splash10-0002-2900000000-eefd3fd6989230a587c8	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-002b-9700000000-465c6018989f1c81bd58	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0597-9000000000-7d5d181b075433f0a1ee	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9700000000-616cbc7a8541b4baacb1	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9100000000-88556adc92db3ea52bf5	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9000000000-dbc14d3d165834050759	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-05gm-9100000000-523f8bdfdd94c5266e28	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05gl-9000000000-6dd81da5e07e8d8d2b83	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052g-9000000000-18ea9961eb69f2a5e6b8	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9100000000-af1038cc564087f2b537	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9000000000-e1d92d2a30bee517d754	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9000000000-98a09942199940373c7b	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

68041

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

75515

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB39465

CRC / DFC (Dictionary of Food Compounds) ID

LOG95-S:LOM97-Y

EAFUS ID

2356

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

rw1468541

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