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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:48:53 UTC
Update Date2023-02-21 17:21:51 UTC
HMDB IDHMDB0032277
Secondary Accession Numbers
  • HMDB32277
Metabolite Identification
Common Name(+/-)-3-(Ethylthio)butanol
Description(+/-)-3-(Ethylthio)butanol, also known as 3-(ethylsulphanyl)butan-1-ol, belongs to the class of organic compounds known as dialkylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two alkyl groups. Based on a literature review a small amount of articles have been published on (+/-)-3-(Ethylthio)butanol.
Structure
Data?1677000111
Synonyms
ValueSource
3-(Ethylsulphanyl)butan-1-olHMDB
Chemical FormulaC6H14OS
Average Molecular Weight134.24
Monoisotopic Molecular Weight134.07653576
IUPAC Name3-(ethylsulfanyl)butan-1-ol
Traditional Name3-(ethylsulfanyl)butan-1-ol
CAS Registry Number117013-33-9
SMILES
CCSC(C)CCO
InChI Identifier
InChI=1S/C6H14OS/c1-3-8-6(2)4-5-7/h6-7H,3-5H2,1-2H3
InChI KeyRNFXBUGJWZOUJT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dialkylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two alkyl groups.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThioethers
Sub ClassDialkylthioethers
Direct ParentDialkylthioethers
Alternative Parents
Substituents
  • Dialkylthioether
  • Sulfenyl compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • 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 Point79.00 to 81.00 °C. @ 1.00 mm HgThe Good Scents Company Information System
Water Solubility6278 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.283 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility3.21 g/LALOGPS
logP1.83ALOGPS
logP1.06ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)15.94ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity39.36 m³·mol⁻¹ChemAxon
Polarizability16.05 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]+127.01131661259
DarkChem[M-H]-122.76731661259
DeepCCS[M+H]+132.51130932474
DeepCCS[M-H]-130.03830932474
DeepCCS[M-2H]-166.13730932474
DeepCCS[M+Na]+140.95230932474
AllCCS[M+H]+130.232859911
AllCCS[M+H-H2O]+126.332859911
AllCCS[M+NH4]+133.932859911
AllCCS[M+Na]+135.032859911
AllCCS[M-H]-137.832859911
AllCCS[M+Na-2H]-141.232859911
AllCCS[M+HCOO]-145.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(+/-)-3-(Ethylthio)butanolCCSC(C)CCO1766.7Standard polar33892256
(+/-)-3-(Ethylthio)butanolCCSC(C)CCO1040.2Standard non polar33892256
(+/-)-3-(Ethylthio)butanolCCSC(C)CCO1098.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(+/-)-3-(Ethylthio)butanol,1TMS,isomer #1CCSC(C)CCO[Si](C)(C)C1184.1Semi standard non polar33892256
(+/-)-3-(Ethylthio)butanol,1TBDMS,isomer #1CCSC(C)CCO[Si](C)(C)C(C)(C)C1398.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (+/-)-3-(Ethylthio)butanol GC-MS (Non-derivatized) - 70eV, Positivesplash10-024r-9100000000-2d8f6464bff01254ee582017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (+/-)-3-(Ethylthio)butanol GC-MS (1 TMS) - 70eV, Positivesplash10-0fms-9600000000-065b47b29222fd97f7692017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (+/-)-3-(Ethylthio)butanol 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 - (+/-)-3-(Ethylthio)butanol 10V, Positive-QTOFsplash10-029i-5900000000-29b85c932736b250139f2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-3-(Ethylthio)butanol 20V, Positive-QTOFsplash10-03di-9200000000-d70bf48b68c9fb2352382016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-3-(Ethylthio)butanol 40V, Positive-QTOFsplash10-03fr-9000000000-cb179db53f9ec72ab6be2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-3-(Ethylthio)butanol 10V, Negative-QTOFsplash10-053r-3900000000-bfd220fdeb0d8d1909922016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-3-(Ethylthio)butanol 20V, Negative-QTOFsplash10-0c10-9500000000-ba36e0d1c1361ad763912016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-3-(Ethylthio)butanol 40V, Negative-QTOFsplash10-03di-9000000000-31738e010e6bb96169602016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-3-(Ethylthio)butanol 10V, Negative-QTOFsplash10-03di-9000000000-7b9840b4779d8e5e30392021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-3-(Ethylthio)butanol 20V, Negative-QTOFsplash10-0bt9-9000000000-8c68537c2f3425871baa2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-3-(Ethylthio)butanol 40V, Negative-QTOFsplash10-0bt9-9000000000-6a26e15a0ee79583284f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-3-(Ethylthio)butanol 10V, Positive-QTOFsplash10-08fr-9400000000-c74f8a07fa2f7eea1fac2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-3-(Ethylthio)butanol 20V, Positive-QTOFsplash10-03di-9000000000-92586b942c2593c188942021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-3-(Ethylthio)butanol 40V, Positive-QTOFsplash10-03di-9000000000-9ba4fd8a75c0251cb1ef2021-09-22Wishart 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 IDFDB009409
KNApSAcK IDNot Available
Chemspider ID14605929
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound23039305
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1593781
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .