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Caprolactam (CHEM004115)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 01:35:08 UTC
Update Date2016-10-28 10:04:29 UTC
Accession NumberCHEM004115
Identification
Common NameCaprolactam
ClassSmall Molecule
DescriptionA member of the class of caprolactams that is azepane substituted by an oxo group at position 2.
Contaminant Sources
  • Clean Air Act Chemicals
  • EAFUS Chemicals
  • FooDB Chemicals
  • HPV EPA Chemicals
  • IARC Carcinogens Group 4
  • OECD HPV Chemicals
  • STOFF IDENT Compounds
  • Suspected Compounds – Schymanski Project
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
2-KetohexamethyleneimineChEBI
2-OxohexamethylenimineChEBI
6-CaprolactamChEBI
Aminocaproic lactamChEBI
CaprolactamChEBI
Hexahydro-2H-azepin-2-oneChEBI
KaprolaktamChEBI
Hexahydro 2H azepin 2 oneMeSH
Lactam, aminocaproicMeSH
Chemical FormulaC6H11NO
Average Molecular Mass113.158 g/mol
Monoisotopic Mass113.084 g/mol
CAS Registry Number105-60-2
IUPAC Nameazepan-2-one
Traditional Namecaprolactam
SMILESO=C1CCCCCN1
InChI IdentifierInChI=1S/C6H11NO/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8)
InChI KeyJBKVHLHDHHXQEQ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as caprolactams. These are cyclic amides of caproic acid. Caproic acid is the carboxylic acid derived from hexane with the general formula C5H11COOH.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassLactams
Sub ClassCaprolactams
Direct ParentCaprolactams
Alternative Parents
Substituents
  • Caprolactam
  • Azepane
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Azacycle
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
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 Solubility156 g/LALOGPS
logP-0.08ALOGPS
logP0.31ChemAxon
logS0.14ALOGPS
pKa (Strongest Acidic)14.99ChemAxon
pKa (Strongest Basic)-1.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.1 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity31.46 m³·mol⁻¹ChemAxon
Polarizability12.47 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-Bsplash10-0bt9-9200000000-0d6a682cae74fe53b7aaView in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOFsplash10-00di-2900000000-4730d2250020d7d304f5View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSsplash10-004l-9000000000-3b9e8e693efae76c21ceView in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0bt9-9200000000-0d6a682cae74fe53b7aaView in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOFsplash10-00di-2900000000-4730d2250020d7d304f5View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSNot Available
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-2900000000-6c04be24bf66efac0e43View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-7900000000-58735f4c6778ab4cabefView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-9a1f4e5049dfe1ca424aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-1900000000-569b06e2f2b66a34120cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-6900000000-bb17447adbc5fe91e767View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-ebcbd48044e8ad6be333View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-7ca3d0aa73039ede6ec3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-5900000000-c745f90858c739aabdf9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000000-41302a19adfdf93d5710View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-1900000000-65f6e161437cff6243f0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-9500000000-c8b713877673d938ca67View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-9585d6a51197032889c3View in MoNA
MSMass Spectrum (Electron Ionization)splash10-053u-9100000000-2d9059914505fc652476View in MoNA
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
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
StatusValueUnitSample LocationReference
DrugBank IDNot Available
HMDB IDHMDB0062769
FooDB IDFDB009075
Phenol Explorer IDNot Available
KNApSAcK IDC00000318
BiGG IDNot Available
BioCyc IDCPD-883
METLIN IDNot Available
PDB IDICC
Wikipedia LinkCaprolactam
Chemspider ID7480
ChEBI ID28579
PubChem Compound ID7768
Kegg Compound IDC06593
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=17161908
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=2263224
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=9688819