Showing Compound 3-Mercaptohexyl hexanoate (FDB018427)

Record Information

Version

1.0

Creation date

2010-04-08 22:13:42 UTC

Update date

2018-05-28 19:39:39 UTC

Primary ID

FDB018427

Secondary Accession Numbers

FDB016907

Chemical Information

FooDB Name

3-Mercaptohexyl hexanoate

Description

3-Mercaptohexyl hexanoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on 3-Mercaptohexyl hexanoate.

CAS Number

145937-76-4

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
3-Mercaptohexyl hexanoic acid	Generator
3-Sulfanylhexyl hexanoic acid	Generator
3-Sulphanylhexyl hexanoate	Generator
3-Sulphanylhexyl hexanoic acid	Generator
2-Mercaptoethyl caproate	biospider
2-Mercaptoethyl hexanoate	biospider
3-Mercaptohexyl hexanoate	db_source
3-Sulfanylhexyl hexanoate	biospider
FEMA 3853	db_source
Hexanoic acid, 2-mercaptoethyl ester	biospider
Mercaptoethyl caproate	biospider
Thioethyl caproate	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.012 g/L	ALOGPS
logP	5.28	ALOGPS
logP	3.86	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	10.05	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	66.62 m³·mol⁻¹	ChemAxon
Polarizability	28.34 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C12H24O2S

IUPAC name

3-sulfanylhexyl hexanoate

InChI Identifier

InChI=1S/C12H24O2S/c1-3-5-6-8-12(13)14-10-9-11(15)7-4-2/h11,15H,3-10H2,1-2H3

InChI Key

KVXKOWZLYWBURN-UHFFFAOYSA-N

Isomeric SMILES

CCCCCC(=O)OCCC(S)CCC

Average Molecular Weight

232.383

Monoisotopic Molecular Weight

232.149700702

Classification

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Alkylthiol
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

Biological location:

Biofluid and excreta:

Urine

Cell and elements:

Extracellular

Subcellular:

Process

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

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 62.02%; H 10.41%; O 13.77%; S 13.80%	DFC
Melting Point	Not Available
Boiling Point	Bp 280°	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	d 0.945	DFC
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	(S)-3-Mercaptohexyl hexanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-000e-9400000000-2ff936716981c94d833a	Spectrum
Predicted GC-MS	(S)-3-Mercaptohexyl hexanoate, 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	splash10-001j-6790000000-b83694f4811b6c9f5440	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-067j-9500000000-c07fe4fd1c404509ef6e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9100000000-433cedf4cfa2662e8e64	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000t-7950000000-a48b83aab82fb5083d34	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00kb-9810000000-9c0019ff92d7896832d6	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00ke-9100000000-9ba8e0c6fc54ed9dba1d	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-7900000000-179e0d4889cc874dd9be	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001j-6920000000-9da722fefcffcfbd0989	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9000000000-abc472bbcc6d0dbea9ae	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0159-8910000000-a204c84da049b9d8aa59	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-008l-9100000000-a59629bfff1c02b0a55e	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a5l-9100000000-4036804475242dca321a	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

467713

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

536987

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB37766

CRC / DFC (Dictionary of Food Compounds) ID

MDL85-A:LKO55-S

EAFUS ID

2175

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

rw1583581

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