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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:28 UTC
Update Date2023-02-21 17:21:59 UTC
HMDB IDHMDB0032375
Secondary Accession Numbers
  • HMDB32375
Metabolite Identification
Common Name(+/-)-4-Mercapto-4-methyl-2-pentanol
Description(+/-)-4-Mercapto-4-methyl-2-pentanol, also known as 2-pentanol, 4-mercapto-4-methyl or 4-methyl-4-sulphanylpentan-2-ol, belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). Based on a literature review a significant number of articles have been published on (+/-)-4-Mercapto-4-methyl-2-pentanol.
Structure
Data?1677000119
Synonyms
ValueSource
2-Pentanol, 4-mercapto-4-methylHMDB
4-Mercapto-4-methyl-2-pentanolHMDB
4-Methyl-4-sulphanylpentan-2-olHMDB
Chemical FormulaC6H14OS
Average Molecular Weight134.24
Monoisotopic Molecular Weight134.07653576
IUPAC Name4-methyl-4-sulfanylpentan-2-ol
Traditional Name4-methyl-4-sulfanylpentan-2-ol
CAS Registry Number31539-84-1
SMILES
CC(O)CC(C)(C)S
InChI Identifier
InChI=1S/C6H14OS/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3
InChI KeyFDBQLLMYSACLPB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentSecondary alcohols
Alternative Parents
Substituents
  • Secondary alcohol
  • Alkylthiol
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point50.00 to 51.00 °C. @ 1.00 mm HgThe Good Scents Company Information System
Water Solubility3939 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.278 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.89 g/LALOGPS
logP1.95ALOGPS
logP1.01ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)9.97ChemAxon
pKa (Strongest Basic)-2.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity39.02 m³·mol⁻¹ChemAxon
Polarizability15.46 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+128.45631661259
DarkChem[M-H]-125.21131661259
DeepCCS[M+H]+135.00930932474
DeepCCS[M-H]-132.51930932474
DeepCCS[M-2H]-168.51830932474
DeepCCS[M+Na]+143.74530932474
AllCCS[M+H]+129.032859911
AllCCS[M+H-H2O]+125.032859911
AllCCS[M+NH4]+132.732859911
AllCCS[M+Na]+133.832859911
AllCCS[M-H]-134.432859911
AllCCS[M+Na-2H]-137.932859911
AllCCS[M+HCOO]-141.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(+/-)-4-Mercapto-4-methyl-2-pentanolCC(O)CC(C)(C)S1591.8Standard polar33892256
(+/-)-4-Mercapto-4-methyl-2-pentanolCC(O)CC(C)(C)S959.2Standard non polar33892256
(+/-)-4-Mercapto-4-methyl-2-pentanolCC(O)CC(C)(C)S994.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(+/-)-4-Mercapto-4-methyl-2-pentanol,1TMS,isomer #1CC(CC(C)(C)S)O[Si](C)(C)C1112.2Semi standard non polar33892256
(+/-)-4-Mercapto-4-methyl-2-pentanol,1TMS,isomer #2CC(O)CC(C)(C)S[Si](C)(C)C1203.7Semi standard non polar33892256
(+/-)-4-Mercapto-4-methyl-2-pentanol,2TMS,isomer #1CC(CC(C)(C)S[Si](C)(C)C)O[Si](C)(C)C1305.5Semi standard non polar33892256
(+/-)-4-Mercapto-4-methyl-2-pentanol,2TMS,isomer #1CC(CC(C)(C)S[Si](C)(C)C)O[Si](C)(C)C1351.0Standard non polar33892256
(+/-)-4-Mercapto-4-methyl-2-pentanol,1TBDMS,isomer #1CC(CC(C)(C)S)O[Si](C)(C)C(C)(C)C1333.5Semi standard non polar33892256
(+/-)-4-Mercapto-4-methyl-2-pentanol,1TBDMS,isomer #2CC(O)CC(C)(C)S[Si](C)(C)C(C)(C)C1447.9Semi standard non polar33892256
(+/-)-4-Mercapto-4-methyl-2-pentanol,2TBDMS,isomer #1CC(CC(C)(C)S[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1784.9Semi standard non polar33892256
(+/-)-4-Mercapto-4-methyl-2-pentanol,2TBDMS,isomer #1CC(CC(C)(C)S[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1824.7Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (+/-)-4-Mercapto-4-methyl-2-pentanol GC-MS (Non-derivatized) - 70eV, Positivesplash10-004j-9100000000-39eed5425f0da0ba0d752017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (+/-)-4-Mercapto-4-methyl-2-pentanol GC-MS (1 TMS) - 70eV, Positivesplash10-01dl-9600000000-6e52a48817ae25fb080a2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (+/-)-4-Mercapto-4-methyl-2-pentanol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-4-Mercapto-4-methyl-2-pentanol 10V, Positive-QTOFsplash10-0159-3900000000-33f6971449b9bb9437912016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-4-Mercapto-4-methyl-2-pentanol 20V, Positive-QTOFsplash10-0159-7900000000-6b1513b64d0c1f1b099d2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-4-Mercapto-4-methyl-2-pentanol 40V, Positive-QTOFsplash10-001i-9200000000-12126cbee2fe967a2a542016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-4-Mercapto-4-methyl-2-pentanol 10V, Negative-QTOFsplash10-001i-9800000000-e58a29e1ca78cdea79da2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-4-Mercapto-4-methyl-2-pentanol 20V, Negative-QTOFsplash10-001i-9600000000-bab987bc127ef8f3b4642016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-4-Mercapto-4-methyl-2-pentanol 40V, Negative-QTOFsplash10-001i-9100000000-8f2ed81cd6f42d8129d92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-4-Mercapto-4-methyl-2-pentanol 10V, Positive-QTOFsplash10-0f8i-9700000000-63012dc1b9ba3ed440ed2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-4-Mercapto-4-methyl-2-pentanol 20V, Positive-QTOFsplash10-000x-9000000000-252a67c6efc74fbbb1f12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-4-Mercapto-4-methyl-2-pentanol 40V, Positive-QTOFsplash10-004l-9000000000-f027da0284ec376c7b882021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-4-Mercapto-4-methyl-2-pentanol 10V, Negative-QTOFsplash10-0002-9000000000-8b828d93683e918aff462021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-4-Mercapto-4-methyl-2-pentanol 20V, Negative-QTOFsplash10-001i-9100000000-95115a839b97f5320e952021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-4-Mercapto-4-methyl-2-pentanol 40V, Negative-QTOFsplash10-067i-9600000000-66e49b1cb7d7f3c786c32021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB009792
KNApSAcK IDNot Available
Chemspider ID4934681
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6429308
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1552021
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .