Record Information
Version1.0
Creation date2010-04-08 22:13:19 UTC
Update date2018-05-29 01:33:23 UTC
Primary IDFDB017790
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1-Isothiocyanatohexane
DescriptionIsolated from radish (Raphanus sativus) and other crucifers. 1-Isothiocyanatohexane is found in brassicas.
CAS Number4404-45-9
Structure
Thumb
Synonyms
SynonymSource
N-Hexyl isothiocyanateHMDB
1-Isothiocyanato-hexaneHMDB
N-Hexyl isothiocyanic acidHMDB
1-Hexyl isothiocyanateHMDB
Hexyl isothiocyanateHMDB
Isothiocyanic acid, hexyl esterHMDB
N-Hexyl mustard oilHMDB
Hexane, 1-isothiocyanato-biospider
N-hexyl isothiocyanatebiospider
N-hexyl mustard oilbiospider
Predicted Properties
PropertyValueSource
Water Solubility0.056 g/LALOGPS
logP3.88ALOGPS
logP3.28ChemAxon
logS-3.4ALOGPS
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.36 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity44.4 m³·mol⁻¹ChemAxon
Polarizability17.55 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC7H13NS
IUPAC name1-isothiocyanatohexane
InChI IdentifierInChI=1S/C7H13NS/c1-2-3-4-5-6-8-7-9/h2-6H2,1H3
InChI KeyWXYAXKKXIGHXDS-UHFFFAOYSA-N
Isomeric SMILESCCCCCCN=C=S
Average Molecular Weight143.25
Monoisotopic Molecular Weight143.076870111
Classification
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
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 58.69%; H 9.15%; N 9.78%; S 22.38%DFC
Melting PointNot Available
Boiling PointBp15 100°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-05bf-9000000000-c962215f00fd676981c5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-4900000000-c4488243fe69c5561817View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9300000000-b983815d70c7e2497ecaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-f65166098a1b599353f9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-2900000000-06a3da055becbcff1e80View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4l-9600000000-96e72ae441417ea7cedaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-c0eb98e692a330389fadView in MoNA
ChemSpider ID70497
ChEMBL IDCHEMBL298717
KEGG Compound IDNot Available
Pubchem Compound ID78120
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38432
CRC / DFC (Dictionary of Food Compounds) IDLBC27-S:LBC27-S
EAFUS ID1687
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1586781
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
sharp
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference