Showing Compound 1,9-Nonanedithiol (FDB008373)

Record Information

Version

1.0

Creation date

2010-04-08 22:08:03 UTC

Update date

2015-07-20 22:21:39 UTC

Primary ID

FDB008373

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

1,9-Nonanedithiol

Description

1,9-Nonanedithiol belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. 1,9-Nonanedithiol is a meaty, savory, and sulfur tasting compound. Based on a literature review a significant number of articles have been published on 1,9-Nonanedithiol.

CAS Number

3489-28-9

Structure

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

Synonyms

Synonym	Source
1,9-Dimercaptononane	HMDB
FEMA 3513	HMDB
Nonamethylene dimercaptan	HMDB
1,9-Nonanedithiol	MeSH

Predicted Properties

Property	Value	Source
Water Solubility	0.0098 g/L	ALOGPS
logP	4.26	ALOGPS
logP	4.09	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	9.9	ChemAxon
pKa (Strongest Basic)	-9.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	59.13 m³·mol⁻¹	ChemAxon
Polarizability	24.88 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

C9H20S2

IUPAC name

nonane-1,9-dithiol

InChI Identifier

InChI=1S/C9H20S2/c10-8-6-4-2-1-3-5-7-9-11/h10-11H,1-9H2

InChI Key

GJRCLMJHPWCJEI-UHFFFAOYSA-N

Isomeric SMILES

SCCCCCCCCCS

Average Molecular Weight

192.385

Monoisotopic Molecular Weight

192.10064202

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

Hydrocarbon derivatives

Substituents

Alkylthiol
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Industrial application:

Food and nutrition:

Flavoring agent

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Liquid
Physical Description	Not Available
Mass Composition	C 56.19%; H 10.48%; S 33.33%	DFC
Melting Point	Mp -17.5°	DFC
Boiling Point	Bp50 175-178°	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	n20D 1.4999	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	1,9-Nonanedithiol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0mkp-8900000000-ea5c0704d3f5a1b8e6f9	Spectrum
Predicted GC-MS	1,9-Nonanedithiol, 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	splash10-0006-0900000000-e6ae40650f7c700fff87	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-2900000000-c25c04acd885ee6f1313	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-056u-9200000000-80ddda7d883977da4166	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-1900000000-36425221b61096ab4972	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-2900000000-1ccc9352e16928a5901e	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9100000000-af44ce4b4d31b9f44114	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-1900000000-994538458abecf915e4d	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4j-9100000000-0c6f0271bd5dc89eb8f6	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0btc-9000000000-1c4ba28272ea85e19b9c	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-30ac7502d98eb7b8f02d	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0900000000-30ac7502d98eb7b8f02d	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001l-9700000000-efa766afcacd9b7ff61f	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

217546

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

248488

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB31710

CRC / DFC (Dictionary of Food Compounds) ID

DHL25-P:DHL25-P

EAFUS ID

2691

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

rw1036611

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