Hmdb loader
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:17 UTC
Update Date2022-03-07 02:53:19 UTC
HMDB IDHMDB0032341
Secondary Accession Numbers
  • HMDB32341
Metabolite Identification
Common NameIsoamyl isothiocyanate
DescriptionIsoamyl isothiocyanate belongs to the class of organic compounds known as isothiocyanates. These are organic compounds containing the isothiocyanate group, an isocyanate analogue with the general formula RN=C=S. Based on a literature review a significant number of articles have been published on Isoamyl isothiocyanate.
Structure
Data?1563862251
Synonyms
ValueSource
Isoamyl isothiocyanic acidGenerator
1-Isothiocyanato-3-methyl-butaneHMDB
1-Isothiocyanato-3-methylbutaneHMDB
Chemical FormulaC6H11NS
Average Molecular Weight129.223
Monoisotopic Molecular Weight129.061220047
IUPAC Name1-isothiocyanato-3-methylbutane
Traditional Name1-isothiocyanato-3-methylbutane
CAS Registry Number628-03-5
SMILES
CC(C)CCN=C=S
InChI Identifier
InChI=1S/C6H11NS/c1-6(2)3-4-7-5-8/h6H,3-4H2,1-2H3
InChI KeyJATNWMBUDXLMEO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as isothiocyanates. These are organic compounds containing the isothiocyanate group, an isocyanate analogue with the general formula RN=C=S.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassIsothiocyanates
Sub ClassNot Available
Direct ParentIsothiocyanates
Alternative Parents
Substituents
  • Isothiocyanate
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point183.00 to 184.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0 slightlyThe Good Scents Company Information System
LogP3.016 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.16 g/LALOGPS
logP3.32ALOGPS
logP2.68ChemAxon
logS-2.9ALOGPS
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.36 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity39.75 m³·mol⁻¹ChemAxon
Polarizability15.22 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]+127.83831661259
DarkChem[M-H]-124.64931661259
DeepCCS[M+H]+132.25630932474
DeepCCS[M-H]-130.15330932474
DeepCCS[M-2H]-165.80130932474
DeepCCS[M+Na]+140.32430932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Isoamyl isothiocyanateCC(C)CCN=C=S1448.2Standard polar33892256
Isoamyl isothiocyanateCC(C)CCN=C=S1013.0Standard non polar33892256
Isoamyl isothiocyanateCC(C)CCN=C=S1028.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Isoamyl isothiocyanate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0596-9000000000-760dffd4ea7085d5babb2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoamyl isothiocyanate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoamyl isothiocyanate 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 - Isoamyl isothiocyanate 10V, Positive-QTOFsplash10-001i-4900000000-611b747c69bd8dd2c0872016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoamyl isothiocyanate 20V, Positive-QTOFsplash10-00di-9200000000-e5125cfa4c9e415764df2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoamyl isothiocyanate 40V, Positive-QTOFsplash10-0ab9-9000000000-e2ceb3bbcb9db3ab9f452016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoamyl isothiocyanate 10V, Negative-QTOFsplash10-004i-3900000000-7e605461ac594b051edb2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoamyl isothiocyanate 20V, Negative-QTOFsplash10-056r-9500000000-a2a7b8338e39147424db2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoamyl isothiocyanate 40V, Negative-QTOFsplash10-0a4i-9000000000-aae68f3e122bf4cbdb5f2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoamyl isothiocyanate 10V, Negative-QTOFsplash10-004i-1900000000-053d3384cec7766b66fb2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoamyl isothiocyanate 20V, Negative-QTOFsplash10-0a4i-9100000000-3cc237e8c7a2aa50dda72021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoamyl isothiocyanate 40V, Negative-QTOFsplash10-0a4i-9000000000-286b63d3516de7d14a122021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoamyl isothiocyanate 10V, Positive-QTOFsplash10-001i-8900000000-d0ab0f99db94e90006ce2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoamyl isothiocyanate 20V, Positive-QTOFsplash10-0ab9-9000000000-f763510cf0efbfa1292a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoamyl isothiocyanate 40V, Positive-QTOFsplash10-05fr-9000000000-3205eaea5d2dc91e830a2021-09-24Wishart 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 IDFDB009635
KNApSAcK IDNot Available
Chemspider ID71418
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound79086
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1586771
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .