Showing Compound xi-3-Mercaptohexanol (FDB019857)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:38 UTC

Update date

2019-11-26 03:17:56 UTC

Primary ID

FDB019857

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

xi-3-Mercaptohexanol

Description

3-Mercapto-1-hexanol, also known as 3-sulfanyl-1-hexanol, belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. Thus, 3-mercapto-1-hexanol is considered to be a fatty alcohol. 3-Mercapto-1-hexanol is a sulfur tasting compound. 3-Mercapto-1-hexanol has been detected, but not quantified in, fruits. This could make 3-mercapto-1-hexanol a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 3-Mercapto-1-hexanol.

CAS Number

51755-83-0

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
3-Mercaptohexan-1-ol	ChEBI
3-Sulfanyl-1-hexanol	ChEBI
3-Sulphanylhexan-1-ol	ChEBI
3-Sulphanyl-1-hexanol	Generator
3-Sulfanylhexan-1-ol	Generator
3-mercapto Hexan-1-ol	HMDB
3-Mercaptohexanol	HMDB
FEMA 3850	HMDB
3-Mercapto-1-hexanol	ChEBI
xi-3-Mercapto-1-hexanol	db_source

Predicted Properties

Property	Value	Source
Water Solubility	2.4 g/L	ALOGPS
logP	2.06	ALOGPS
logP	1.38	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	10.05	ChemAxon
pKa (Strongest Basic)	-2.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	39.04 m³·mol⁻¹	ChemAxon
Polarizability	15.96 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

C6H14OS

IUPAC name

3-sulfanylhexan-1-ol

InChI Identifier

InChI=1S/C6H14OS/c1-2-3-6(8)4-5-7/h6-8H,2-5H2,1H3

InChI Key

TYZFMFVWHZKYSE-UHFFFAOYSA-N

Isomeric SMILES

CCCC(S)CCO

Average Molecular Weight

134.24

Monoisotopic Molecular Weight

134.07653576

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

Substituents

Alkylthiol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

primary alcohol (CHEBI:77690 )
alkanethiol (CHEBI:77690 )
Fatty alcohols (LMFA05000539 )

Ontology

No ontology term

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 53.68%; H 10.51%; O 11.92%; S 23.89%	DFC
Melting Point	Not Available
Boiling Point	Not Available
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	3-Mercaptohexanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-005c-9300000000-cb47450ccef913034114	Spectrum
Predicted GC-MS	3-Mercaptohexanol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0fmu-9600000000-4f2485ccfee0fa395205	Spectrum
Predicted GC-MS	3-Mercaptohexanol, 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	splash10-00kr-2900000000-2024fed6b30387e6e269	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014r-8900000000-c18323617e3c7b6ad0dc	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0017-9000000000-f6688132bab19c0fa1ef	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001j-9700000000-62e62f902b2b7e3a56bf	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00lr-9800000000-d7cbbd5778886af450cc	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001m-9000000000-6931c9af55ba327655cd	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0gbi-7900000000-2afdbc2b3cc9185f0e72	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-c36e45836a66e5a1f654	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-28802f08439ce171a674	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001r-9800000000-16b165ad3a54528b0ffa	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-9000000000-4239a61f4e8d126c468f	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9000000000-942ac689538269d6ca7b	Spectrum

NMR

Not Available

External Links

ChemSpider ID

454763

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

521348

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB40152

CRC / DFC (Dictionary of Food Compounds) ID

MDL85-A:MDL92-A

EAFUS ID

Not Available

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

Not Available

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
sulfur	Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference