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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:50:06 UTC

Update Date

2023-02-21 17:22:15 UTC

HMDB ID

HMDB0032495

Secondary Accession Numbers

HMDB32495

Metabolite Identification

Common Name

Propyl 2-mercaptopropionate

Description

Propyl 2-mercaptopropionate, also known as propyl 2-sulfanylpropanoic acid, belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). Based on a literature review very few articles have been published on Propyl 2-mercaptopropionate.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Propyl 2-mercaptopropionic acid	Generator
3-Mercaptopropanoic acid ethyl ester	HMDB
Ethyl beta-mercaptopropionate	HMDB
Propionic acid, 3-mercapto-, ethyl ester	HMDB
Propionic acid, 3-mercapto-, ethyl ester (8ci)	HMDB
Propyl 2-sulfanylpropanoic acid	HMDB
Propyl 2-sulphanylpropanoate	HMDB
Propyl 2-sulphanylpropanoic acid	HMDB

Chemical Formula

C₆H₁₂O₂S

Average Molecular Weight

148.223

Monoisotopic Molecular Weight

148.055800318

IUPAC Name

propyl 2-sulfanylpropanoate

Traditional Name

propyl 2-sulfanylpropanoate

CAS Registry Number

19788-50-2

SMILES

CCCOC(=O)C(C)S

InChI Identifier

InChI=1S/C6H12O2S/c1-3-4-8-6(7)5(2)9/h5,9H,3-4H2,1-2H3

InChI Key

SZNSBSIVODFXBS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Carboxylic acid esters

Alternative Parents

Substituents

Carboxylic acid ester
Monocarboxylic acid or derivatives
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

Cellular substructure

Extracellular (HMDB: HMDB0032495)
Cytoplasm (HMDB: HMDB0032495)

Source

Endogenous

Endogenous (HMDB: HMDB0032495)

Exogenous

Food

Food (HMDB: HMDB0032495)

Exogenous (HMDB: HMDB0032495)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	193.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	0	The Good Scents Company Information System
LogP	2.062 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.16 g/L	ALOGPS
logP	1.97	ALOGPS
logP	1.6	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	9.23	ChemAxon
pKa (Strongest Basic)	-7.2	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	4	ChemAxon
Refractivity	39.01 m³·mol⁻¹	ChemAxon
Polarizability	16.23 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	132.08	31661259
DarkChem	[M-H]-	128.565	31661259
DeepCCS	[M+H]+	136.867	30932474
DeepCCS	[M-H]-	134.625	30932474
DeepCCS	[M-2H]-	170.803	30932474
DeepCCS	[M+Na]+	145.86	30932474
AllCCS	[M+H]+	134.5	32859911
AllCCS	[M+H-H2O]+	130.6	32859911
AllCCS	[M+NH4]+	138.1	32859911
AllCCS	[M+Na]+	139.2	32859911
AllCCS	[M-H]-	135.2	32859911
AllCCS	[M+Na-2H]-	138.1	32859911
AllCCS	[M+HCOO]-	141.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Propyl 2-mercaptopropionate	CCCOC(=O)C(C)S	1465.9	Standard polar	33892256
Propyl 2-mercaptopropionate	CCCOC(=O)C(C)S	1060.7	Standard non polar	33892256
Propyl 2-mercaptopropionate	CCCOC(=O)C(C)S	1042.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Propyl 2-mercaptopropionate,1TMS,isomer #1	CCCOC(=O)C(C)S[Si](C)(C)C	1234.5	Semi standard non polar	33892256
Propyl 2-mercaptopropionate,1TMS,isomer #1	CCCOC(=O)C(C)S[Si](C)(C)C	1217.2	Standard non polar	33892256
Propyl 2-mercaptopropionate,1TBDMS,isomer #1	CCCOC(=O)C(C)S[Si](C)(C)C(C)(C)C	1439.3	Semi standard non polar	33892256
Propyl 2-mercaptopropionate,1TBDMS,isomer #1	CCCOC(=O)C(C)S[Si](C)(C)C(C)(C)C	1436.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Propyl 2-mercaptopropionate GC-MS (Non-derivatized) - 70eV, Positive	splash10-03du-9100000000-d71d2adc8948cdbf9ed7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Propyl 2-mercaptopropionate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propyl 2-mercaptopropionate 10V, Positive-QTOF	splash10-0002-6900000000-b11fd0818bf579c50fcd	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propyl 2-mercaptopropionate 20V, Positive-QTOF	splash10-000f-9100000000-f4ef93ba39c871054dda	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propyl 2-mercaptopropionate 40V, Positive-QTOF	splash10-0006-9000000000-bc7a41a145cb3c176341	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propyl 2-mercaptopropionate 10V, Negative-QTOF	splash10-052k-9700000000-42f07c7cf1a80dbb24a1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propyl 2-mercaptopropionate 20V, Negative-QTOF	splash10-0a4i-9300000000-69b3d6f78dd5dd88d9f3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propyl 2-mercaptopropionate 40V, Negative-QTOF	splash10-05a9-9100000000-d2ff56ebb89eac438fe9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propyl 2-mercaptopropionate 10V, Negative-QTOF	splash10-052b-2900000000-253355dd8d444ee0c4a4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propyl 2-mercaptopropionate 20V, Negative-QTOF	splash10-0a59-9300000000-a9f9b8a9d45c3bb3b397	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propyl 2-mercaptopropionate 40V, Negative-QTOF	splash10-001i-9000000000-ba7e6b04265979e065c3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propyl 2-mercaptopropionate 10V, Positive-QTOF	splash10-052u-9400000000-796f0c3be340aac1c4ed	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propyl 2-mercaptopropionate 20V, Positive-QTOF	splash10-03di-9100000000-a3fab14e36d061a61486	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propyl 2-mercaptopropionate 40V, Positive-QTOF	splash10-0006-9000000000-69427f1c35d121de12a1	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB010143

KNApSAcK ID

Not Available

Chemspider ID

11270835

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22251515

PDB ID

Not Available

ChEBI ID

26308

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1590451

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). EAFUS: Everything Added to Food in the United States.. .

Showing metabocard for Propyl 2-mercaptopropionate (HMDB0032495)

MOL for HMDB0032495 (Propyl 2-mercaptopropionate)

3D MOL for HMDB0032495 (Propyl 2-mercaptopropionate)

3D SDF for HMDB0032495 (Propyl 2-mercaptopropionate)

3D-SDF for HMDB0032495 (Propyl 2-mercaptopropionate)

PDB for HMDB0032495 (Propyl 2-mercaptopropionate)

3D PDB for HMDB0032495 (Propyl 2-mercaptopropionate)

SMILES for HMDB0032495 (Propyl 2-mercaptopropionate)

INCHI for HMDB0032495 (Propyl 2-mercaptopropionate)

Structure for HMDB0032495 (Propyl 2-mercaptopropionate)

3D Structure for HMDB0032495 (Propyl 2-mercaptopropionate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra