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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:49:27 UTC

Update Date

2023-02-21 17:21:59 UTC

HMDB ID

HMDB0032374

Secondary Accession Numbers

HMDB32374

Metabolite Identification

Common Name

2-Mercapto-2-methyl-1-pentanol

Description

2-Mercapto-2-methyl-1-pentanol, also known as 2-methyl-2-sulfanyl-pentan-1-ol, belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. Based on a literature review very few articles have been published on 2-Mercapto-2-methyl-1-pentanol.

Structure

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Methyl-2-sulfanyl-pentan-1-ol	HMDB
2-Methyl-2-sulphanylpentan-1-ol	HMDB

Chemical Formula

C₆H₁₄OS

Average Molecular Weight

134.24

Monoisotopic Molecular Weight

134.07653576

IUPAC Name

2-methyl-2-sulfanylpentan-1-ol

Traditional Name

2-methyl-2-sulfanylpentan-1-ol

CAS Registry Number

258823-39-1

SMILES

CCCC(C)(S)CO

InChI Identifier

InChI=1S/C6H14OS/c1-3-4-6(2,8)5-7/h7-8H,3-5H2,1-2H3

InChI Key

KMWFJTAZFAREIH-UHFFFAOYSA-N

Chemical Taxonomy

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

Not Available

Ontology

Physiological effect

Organoleptic effect

Odor

Sulfurous

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0032374)
Cytoplasm (HMDB: HMDB0032374)

Source

Endogenous

Endogenous (HMDB: HMDB0032374)

Exogenous

Food

Food (HMDB: HMDB0032374)

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	57.00 to 59.00 °C. @ 0.60 mm Hg	The Good Scents Company Information System
Water Solubility	0	The Good Scents Company Information System
LogP	1.530 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.77 g/L	ALOGPS
logP	2.07	ALOGPS
logP	1.5	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	9.73	ChemAxon
pKa (Strongest Basic)	-2.9	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	3	ChemAxon
Refractivity	38.86 m³·mol⁻¹	ChemAxon
Polarizability	15.61 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]+	127.654	31661259
DarkChem	[M-H]-	124.081	31661259
DeepCCS	[M+H]+	135.119	30932474
DeepCCS	[M-H]-	133.014	30932474
DeepCCS	[M-2H]-	168.857	30932474
DeepCCS	[M+Na]+	143.633	30932474
AllCCS	[M+H]+	130.2	32859911
AllCCS	[M+H-H2O]+	126.1	32859911
AllCCS	[M+NH4]+	134.0	32859911
AllCCS	[M+Na]+	135.1	32859911
AllCCS	[M-H]-	136.0	32859911
AllCCS	[M+Na-2H]-	139.5	32859911
AllCCS	[M+HCOO]-	143.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Mercapto-2-methyl-1-pentanol	CCCC(C)(S)CO	1752.9	Standard polar	33892256
2-Mercapto-2-methyl-1-pentanol	CCCC(C)(S)CO	1036.3	Standard non polar	33892256
2-Mercapto-2-methyl-1-pentanol	CCCC(C)(S)CO	1072.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Mercapto-2-methyl-1-pentanol,1TMS,isomer #1	CCCC(C)(S)CO[Si](C)(C)C	1156.4	Semi standard non polar	33892256
2-Mercapto-2-methyl-1-pentanol,1TMS,isomer #2	CCCC(C)(CO)S[Si](C)(C)C	1220.1	Semi standard non polar	33892256
2-Mercapto-2-methyl-1-pentanol,2TMS,isomer #1	CCCC(C)(CO[Si](C)(C)C)S[Si](C)(C)C	1319.0	Semi standard non polar	33892256
2-Mercapto-2-methyl-1-pentanol,2TMS,isomer #1	CCCC(C)(CO[Si](C)(C)C)S[Si](C)(C)C	1372.0	Standard non polar	33892256
2-Mercapto-2-methyl-1-pentanol,1TBDMS,isomer #1	CCCC(C)(S)CO[Si](C)(C)C(C)(C)C	1388.2	Semi standard non polar	33892256
2-Mercapto-2-methyl-1-pentanol,1TBDMS,isomer #2	CCCC(C)(CO)S[Si](C)(C)C(C)(C)C	1465.5	Semi standard non polar	33892256
2-Mercapto-2-methyl-1-pentanol,2TBDMS,isomer #1	CCCC(C)(CO[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C	1801.1	Semi standard non polar	33892256
2-Mercapto-2-methyl-1-pentanol,2TBDMS,isomer #1	CCCC(C)(CO[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C	1781.8	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Mercapto-2-methyl-1-pentanol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0v03-9400000000-15bf4d714cd80acbc8e0	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Mercapto-2-methyl-1-pentanol GC-MS (1 TMS) - 70eV, Positive	splash10-0fmr-9600000000-35c1a0df6a5fc3d7b0c1	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Mercapto-2-methyl-1-pentanol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Mercapto-2-methyl-1-pentanol 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 - 2-Mercapto-2-methyl-1-pentanol 10V, Positive-QTOF	splash10-00kr-1900000000-c2da3570b913c382b1de	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Mercapto-2-methyl-1-pentanol 20V, Positive-QTOF	splash10-0fsc-6900000000-20d0ba8a5f8ecf4fddc0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Mercapto-2-methyl-1-pentanol 40V, Positive-QTOF	splash10-001i-9200000000-8dd546353e93cc832ac0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Mercapto-2-methyl-1-pentanol 10V, Negative-QTOF	splash10-001i-3900000000-63ec3c0685d10d670b9f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Mercapto-2-methyl-1-pentanol 20V, Negative-QTOF	splash10-0gb9-9700000000-dd2e9b80045f8457697d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Mercapto-2-methyl-1-pentanol 40V, Negative-QTOF	splash10-05gi-9000000000-0550b4b7b198fc716088	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Mercapto-2-methyl-1-pentanol 10V, Negative-QTOF	splash10-001i-0900000000-69260df2ba75e9595198	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Mercapto-2-methyl-1-pentanol 20V, Negative-QTOF	splash10-001i-0900000000-dcae4e6bfb093536cf31	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Mercapto-2-methyl-1-pentanol 40V, Negative-QTOF	splash10-00lr-8900000000-7f4b3076c5608e1c1e10	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Mercapto-2-methyl-1-pentanol 10V, Positive-QTOF	splash10-0fsr-8900000000-f24f0fcdaffb4e7d7ebd	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Mercapto-2-methyl-1-pentanol 20V, Positive-QTOF	splash10-0006-9000000000-031eab40d94d5f1f3ba2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Mercapto-2-methyl-1-pentanol 40V, Positive-QTOF	splash10-0006-9000000000-2b3a7ffc377413361dca	2021-09-25	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

FDB009791

KNApSAcK ID

Not Available

Chemspider ID

9415540

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11240503

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1006001

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 2-Mercapto-2-methyl-1-pentanol (HMDB0032374)

MOL for HMDB0032374 (2-Mercapto-2-methyl-1-pentanol)

3D MOL for HMDB0032374 (2-Mercapto-2-methyl-1-pentanol)

3D SDF for HMDB0032374 (2-Mercapto-2-methyl-1-pentanol)

3D-SDF for HMDB0032374 (2-Mercapto-2-methyl-1-pentanol)

PDB for HMDB0032374 (2-Mercapto-2-methyl-1-pentanol)

3D PDB for HMDB0032374 (2-Mercapto-2-methyl-1-pentanol)

SMILES for HMDB0032374 (2-Mercapto-2-methyl-1-pentanol)

INCHI for HMDB0032374 (2-Mercapto-2-methyl-1-pentanol)

Structure for HMDB0032374 (2-Mercapto-2-methyl-1-pentanol)

3D Structure for HMDB0032374 (2-Mercapto-2-methyl-1-pentanol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra