Showing Compound Didodecyl thiobispropanoate (FDB019883)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:39 UTC

Update date

2015-07-21 06:39:37 UTC

Primary ID

FDB019883

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Didodecyl thiobispropanoate

Description

Didodecyl thiobispropanoate belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. Didodecyl thiobispropanoate is a sweet and ethereal tasting compound. Based on a literature review very few articles have been published on Didodecyl thiobispropanoate.

CAS Number

123-28-4

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
3,3'-Thiobispropionic acid, didodecyl ester	HMDB
Carstab DLTDP	HMDB
Didodecyl thiobispropanoic acid	Generator
Dodecyl 3-{[3-(dodecyloxy)-3-oxopropyl]sulfanyl}propanoic acid	Generator
Dodecyl 3-{[3-(dodecyloxy)-3-oxopropyl]sulphanyl}propanoate	Generator
Dodecyl 3-{[3-(dodecyloxy)-3-oxopropyl]sulphanyl}propanoic acid	Generator
Neganox DLTP	HMDB
Propanoic acid 3,3'-thiobis(didodecyl) ester	MeSH, HMDB
Propanoic acid, 3,3'-thiobis-, 1,1'-didodecyl ester	HMDB
Propanoic acid, 3,3'-thiobis-, didodecyl ester (9ci)	HMDB

Showing 1 to 10 of 17 entries

Predicted Properties

Property	Value	Source
Water Solubility	1.0e-05 g/L	ALOGPS
logP	9.56	ALOGPS
logP	10.5	ChemAxon
logS	-7.7	ALOGPS
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	30	ChemAxon
Refractivity	151.46 m³·mol⁻¹	ChemAxon
Polarizability	68.14 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C30H58O4S

IUPAC name

dodecyl 3-{[3-(dodecyloxy)-3-oxopropyl]sulfanyl}propanoate

InChI Identifier

InChI=1S/C30H58O4S/c1-3-5-7-9-11-13-15-17-19-21-25-33-29(31)23-27-35-28-24-30(32)34-26-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3

InChI Key

GHKOFFNLGXMVNJ-UHFFFAOYSA-N

Isomeric SMILES

CCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC

Average Molecular Weight

514.844

Monoisotopic Molecular Weight

514.405581034

Classification

Description

Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Dicarboxylic acids and derivatives

Direct Parent

Dicarboxylic acids and derivatives

Alternative Parents

Substituents

Dicarboxylic acid or derivatives
Carboxylic acid ester
Dialkylthioether
Sulfenyl compound
Thioether
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

Extracellular

Subcellular:

Process

Naturally occurring process:

Biological process:

Cellular process:

Cell signaling

Role

Industrial application:

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 69.99%; H 11.35%; O 12.43%; S 6.23%	DFC
Melting Point	Mp 43-44° (39°)	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Didodecyl thiobispropanoate, non-derivatized, GC-MS Spectrum	splash10-0a4l-9300000000-6e61cc9b097ca5c2eec0	Spectrum
GC-MS	Didodecyl thiobispropanoate, non-derivatized, GC-MS Spectrum	splash10-0a4l-9300000000-d1a5053622e30ea63f58	Spectrum
GC-MS	Didodecyl thiobispropanoate, non-derivatized, GC-MS Spectrum	splash10-0a4l-9300000000-6e61cc9b097ca5c2eec0	Spectrum
GC-MS	Didodecyl thiobispropanoate, non-derivatized, GC-MS Spectrum	splash10-0a4l-9300000000-d1a5053622e30ea63f58	Spectrum
Predicted GC-MS	Didodecyl thiobispropanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00p0-5935100000-cedffaec44786c7ea095	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0592070000-755bad3819846e4a3fa9	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-3950000000-a539ae0e12a489570b9a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-5900200000-c8b81a3d3afdbe8bdb5b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03k9-1496080000-9247f0310e6f61bc9f2d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00dr-4794010000-bd20d128ba005a42c474	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-059i-5940000000-6860bef89a54ef8dfc1f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0020090000-002f75a741776ed3edf3	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0229-2592040000-b22281924fdded5cb3ef	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00gi-0943000000-56db396d22298c7f154b	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-3113090000-cc17074eaeddbe829a39	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05mt-9335430000-416f4f7d98ea9557a30a	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9200000000-ff0e52978f5042fee52e	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

28990

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

31250

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB40172

CRC / DFC (Dictionary of Food Compounds) ID

CSL75-S:MFB59-L

EAFUS ID

943

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

rw1236571

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

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

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

Showing 1 to 2 of 2 entries

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference