3-BUTENYL ISOTHIOCYANATE (CHEM004887)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 01:55:59 UTC
Update Date2016-11-09 01:09:26 UTC
Accession NumberCHEM004887
Identification
Common Name3-BUTENYL ISOTHIOCYANATE
ClassSmall Molecule
Description4-Isothiocyanato-1-butene is found in brassicas. Chief volatile isothiocyanate of enzymically treated seeds of Brassica napus (rape) and other crucifers. 4-Isothiocyanato-1-butene is formed from 3-Butenyl glycosinolate LBB62-U.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Butene 4-isothiocyanateHMDB
1-Butene-4-isothiocyanateHMDB
3-Butenyl isothiocyanateHMDB
But-3-enyl isothiocyanateHMDB
Crotonyl mustard oilHMDB
Crotyl mustard oilHMDB
Isothiocyanic acid, 3-butenyl esterHMDB
BylITCMeSH, HMDB
ButenylisothiocyanateMeSH, HMDB
Chemical FormulaC5H7NS
Average Molecular Mass113.181 g/mol
Monoisotopic Mass113.030 g/mol
CAS Registry Number3386-97-8
IUPAC Name4-isothiocyanatobut-1-ene
Traditional Name1-butene, 4-isothiocyanato-
SMILESC=CCCN=C=S
InChI IdentifierInChI=1S/C5H7NS/c1-2-3-4-6-5-7/h2H,1,3-4H2
InChI KeySKIHGKNFJKJXPX-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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.16 g/LALOGPS
logP2.41ALOGPS
logP2.09ChemAxon
logS-2.8ALOGPS
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.36 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity35.25 m³·mol⁻¹ChemAxon
Polarizability12.44 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-05fr-9200000000-1a40200ada4e3470682dSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-05fr-9200000000-1a40200ada4e3470682dSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-05bf-9000000000-8f560f490ac3ff773e2dSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-5900000000-6b5a0c36ac97abfbfafdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9200000000-107fe6a8c4c497549b8fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-a06462555fc1d0881d1cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-3900000000-2fd61d6aae4db1e2552bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-08fr-9400000000-b269adb37f1cf3ae532bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-ab47c48091b0e907f16eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9000000000-286b63d3516de7d14a12Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-286b63d3516de7d14a12Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-286b63d3516de7d14a12Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-8900000000-aca8f379641b5eeb3207Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a59-9000000000-d5971d80ffef88e54fb2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05fr-9000000000-b0672f53f73beb8ccafaSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0033867
FooDB IDFDB012051
Phenol Explorer IDNot Available
KNApSAcK IDC00052675
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID69373
ChEBI IDNot Available
PubChem Compound ID76922
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.