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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:16:07 UTC
Update Date2023-02-21 17:26:47 UTC
HMDB IDHMDB0038920
Secondary Accession Numbers
  • HMDB38920
Metabolite Identification
Common Name(S)-3-Mercaptohexyl acetate
Description(S)-3-Mercaptohexyl acetate 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) (S)-3-Mercaptohexyl acetate is a box tree, floral, and fruity tasting compound (S)-3-Mercaptohexyl acetate is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a small amount of articles have been published on (S)-3-Mercaptohexyl acetate.
Structure
Data?1677000407
Synonyms
ValueSource
(S)-3-Mercaptohexyl acetic acidGenerator
3-Mercaptohexyl acetic acidGenerator
Chemical FormulaC8H16O2S
Average Molecular Weight176.276
Monoisotopic Molecular Weight176.087100446
IUPAC Name3-sulfanylhexyl acetate
Traditional Name3-sulfanylhexyl acetate
CAS Registry Number145937-71-9
SMILES
CCCC(S)CCOC(C)=O
InChI Identifier
InChI=1S/C8H16O2S/c1-3-4-8(11)5-6-10-7(2)9/h8,11H,3-6H2,1-2H3
InChI KeyJUCARGIKESIVLB-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).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentCarboxylic 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 FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point186.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility284.5 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.539 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.21 g/LALOGPS
logP2.88ALOGPS
logP1.82ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)10.05ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity48.19 m³·mol⁻¹ChemAxon
Polarizability20.18 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+139.23931661259
DarkChem[M-H]-136.48931661259
DeepCCS[M+H]+141.7130932474
DeepCCS[M-H]-138.6130932474
DeepCCS[M-2H]-175.82730932474
DeepCCS[M+Na]+150.92930932474
AllCCS[M+H]+141.432859911
AllCCS[M+H-H2O]+137.632859911
AllCCS[M+NH4]+144.932859911
AllCCS[M+Na]+145.932859911
AllCCS[M-H]-143.532859911
AllCCS[M+Na-2H]-145.732859911
AllCCS[M+HCOO]-148.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(S)-3-Mercaptohexyl acetateCCCC(S)CCOC(C)=O1824.5Standard polar33892256
(S)-3-Mercaptohexyl acetateCCCC(S)CCOC(C)=O1253.3Standard non polar33892256
(S)-3-Mercaptohexyl acetateCCCC(S)CCOC(C)=O1292.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(S)-3-Mercaptohexyl acetate,1TMS,isomer #1CCCC(CCOC(C)=O)S[Si](C)(C)C1418.4Semi standard non polar33892256
(S)-3-Mercaptohexyl acetate,1TMS,isomer #1CCCC(CCOC(C)=O)S[Si](C)(C)C1485.5Standard non polar33892256
(S)-3-Mercaptohexyl acetate,1TBDMS,isomer #1CCCC(CCOC(C)=O)S[Si](C)(C)C(C)(C)C1651.1Semi standard non polar33892256
(S)-3-Mercaptohexyl acetate,1TBDMS,isomer #1CCCC(CCOC(C)=O)S[Si](C)(C)C(C)(C)C1705.9Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (S)-3-Mercaptohexyl acetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9200000000-938fdd16428d4abef3e82016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (S)-3-Mercaptohexyl acetate 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 - (S)-3-Mercaptohexyl acetate 10V, Positive-QTOFsplash10-004i-2900000000-a21c5dde453924e4cf752016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-3-Mercaptohexyl acetate 20V, Positive-QTOFsplash10-014i-7900000000-33b710ee91fa04d18a372016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-3-Mercaptohexyl acetate 40V, Positive-QTOFsplash10-0006-9000000000-09d4a4be1760d7a8f6172016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-3-Mercaptohexyl acetate 10V, Negative-QTOFsplash10-002f-4900000000-1c11f29ed0517dc00aff2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-3-Mercaptohexyl acetate 20V, Negative-QTOFsplash10-0a4i-9300000000-7d8e5228f2812fa3fd0c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-3-Mercaptohexyl acetate 40V, Negative-QTOFsplash10-0a4l-9000000000-8f80c1481f444859aefa2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-3-Mercaptohexyl acetate 10V, Positive-QTOFsplash10-014i-9700000000-7b6eaf85e2762423cf422021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-3-Mercaptohexyl acetate 20V, Positive-QTOFsplash10-000f-9100000000-9c8bf0ed87af2280fb412021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-3-Mercaptohexyl acetate 40V, Positive-QTOFsplash10-0007-9000000000-a18f351f1f815b0574fe2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-3-Mercaptohexyl acetate 10V, Negative-QTOFsplash10-0a4l-9400000000-1b9dc6279e908ad72c142021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-3-Mercaptohexyl acetate 20V, Negative-QTOFsplash10-0a4i-9000000000-a43cf8fdf528e20278732021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-3-Mercaptohexyl acetate 40V, Negative-QTOFsplash10-0a4i-9000000000-1d87506c20074ebcf0332021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-20Wishart 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
  • Membrane
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 IDFDB018425
KNApSAcK IDNot Available
Chemspider ID452600
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound518810
PDB IDNot Available
ChEBI ID77818
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1552551
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .