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Record Information
Version1.0
Creation Date2016-05-19 01:33:22 UTC
Update Date2016-11-09 01:09:16 UTC
Accession NumberCHEM004048
Identification
Common NameLactonitrile
ClassSmall Molecule
DescriptionLactonitrile is a chemical compound used as a solvent and as an intermediate in the industrial production of ethyl lactate and lactic acid. It is the cyanohydrin derived from acetaldehyde.
Contaminant Sources
  • Clean Air Act Chemicals
  • OECD HPV Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
Acetaldehyde cyanohydrinMeSH
Chemical FormulaC3H5NO
Average Molecular Mass71.079 g/mol
Monoisotopic Mass71.037 g/mol
CAS Registry Number78-97-7
IUPAC Name2-hydroxypropanenitrile
Traditional Name2-hydroxypropanenitrile
SMILESCC(O)C#N
InChI IdentifierInChI=1S/C3H5NO/c1-3(5)2-4/h3,5H,1H3
InChI KeyWOFDVDFSGLBFAC-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as cyanohydrins. These are organic compounds containing the cyanohydrin functional group, -C(OH)CN.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassOrganic cyanides
Direct ParentCyanohydrins
Alternative Parents
Substituents
  • Alpha-hydroxynitrile
  • Secondary alcohol
  • Cyanohydrin
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • 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 Solubility31.4 g/LALOGPS
logP-0.65ALOGPS
logP-0.41ChemAxon
logS-0.36ALOGPS
pKa (Strongest Acidic)12.89ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area44.02 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity17.82 m³·mol⁻¹ChemAxon
Polarizability6.98 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-9000000000-c76eca652afd42a932f1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-9000000000-08af4dc5319e8b94af4eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9000000000-6ce7633e2545d4aaf293View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-9000000000-a4f3b981d88fb33da094View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9000000000-ffc696f4d2ecc3829ebcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fkc-9000000000-c31ef2f34f84317607c5View in MoNA
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 IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkLactonitrile
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID6572
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available