Multi-walled carbon nanotubes (generic) (CHEM008516)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:47:20 UTC
Update Date2016-11-09 01:13:48 UTC
Accession NumberCHEM008516
Identification
Common NameMulti-walled carbon nanotubes (generic)
ClassSmall Molecule
DescriptionA one-carbon compound in which the carbon is attached by single bonds to four hydrogen atoms. It is a colourless, odourless, non-toxic but flammable gas (b.p. -161degreeC).
Contaminant Sources
  • HMDB Contaminants - Urine
  • HPV EPA Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
CH4ChEBI
Marsh gasChEBI
MetanoChEBI
MethanChEBI
Methyl hydrideChEBI
ActicarboneHMDB
AdsorbitHMDB
AnthrasorbHMDB
AquadagHMDB
AroflowHMDB
ArogenHMDB
ArotoneHMDB
ArovelHMDB
ArrowHMDB
AtlanticHMDB
BiogasHMDB
CancarbHMDB
CanesorbHMDB
CanlubHMDB
CarbeneHMDB
CarbodisHMDB
CarbolacHMDB
CarbometHMDB
CarboneHMDB
CarboniumHMDB
CarbonoHMDB
CarbosieveHMDB
CecarbonHMDB
CollocarbHMDB
ConductexHMDB
ContinexHMDB
CroflexHMDB
CrolacHMDB
DarcoHMDB
DegussaHMDB
ElectrographiteHMDB
ElftexHMDB
EssexHMDB
ExcelsiorHMDB
FarbrussHMDB
FectoHMDB
FiltrasorbHMDB
Fire dAMPHMDB
FlamrussHMDB
FurnalHMDB
FurnexHMDB
GastexHMDB
GrafoilHMDB
GrosafeHMDB
HuberHMDB
HumenegroHMDB
HydrodarcoHMDB
KohlenstoffHMDB
KorobonHMDB
KosminkHMDB
KosmobilHMDB
KosmolakHMDB
KosmosHMDB
KosmothermHMDB
KosmovarHMDB
LampblackHMDB
MagecolHMDB
MetanexHMDB
Methane in gaseus STateHMDB
MethyleneHMDB
MethylidyneHMDB
MicronexHMDB
ModulexHMDB
MolaccoHMDB
NeotexHMDB
NucharHMDB
PapyexHMDB
PelletexHMDB
PhilblackHMDB
PlumbagoHMDB
PrintexHMDB
R 50HMDB
RebonexHMDB
SchungiteHMDB
SevacarbHMDB
ShungiteHMDB
SpheronHMDB
StatexHMDB
SuperbaHMDB
ThermatomicHMDB
ThermaxHMDB
ThermblackHMDB
TinoliteHMDB
WatercarbHMDB
Chemical FormulaCH4
Average Molecular Mass16.043 g/mol
Monoisotopic Mass16.031 g/mol
CAS Registry NumberP-09-0198
IUPAC Namemethane
Traditional Namemethane
SMILESC
InChI IdentifierInChI=1S/CH4/h1H4
InChI KeyVNWKTOKETHGBQD-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2 , and therefore consisting entirely of hydrogen atoms and saturated carbon atoms.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassSaturated hydrocarbons
Sub ClassAlkanes
Direct ParentAlkanes
Alternative ParentsNot Available
Substituents
  • Acyclic alkane
  • Alkane
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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 Solubility0 g/LALOGPS
logP-1.3ALOGPS
logP1.08ChemAxon
logS1.08ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity6.35 m³·mol⁻¹ChemAxon
Polarizability2.59 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)splash10-014i-9000000000-42e2bf163f3e1178d2b7Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-014i-9000000000-42e2bf163f3e1178d2b7Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-9000000000-c8167f7817582bf388a4Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-9000000000-9d8342b86bcfe423c16eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-9000000000-9d8342b86bcfe423c16eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9000000000-9d8342b86bcfe423c16eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-9000000000-c888af3d1348fef91ee6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-9000000000-c888af3d1348fef91ee6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-9000000000-c888af3d1348fef91ee6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-9000000000-996987cf9a722fe9a805Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-9000000000-996987cf9a722fe9a805Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-9000000000-996987cf9a722fe9a805Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-9000000000-cc06d3599ff6d095d471Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-9000000000-cc06d3599ff6d095d471Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9000000000-cc06d3599ff6d095d471Spectrum
MSMass Spectrum (Electron Ionization)splash10-014i-9000000000-349ab823203cc040e2eeSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
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 IDHMDB0002714
FooDB IDFDB023051
Phenol Explorer IDNot Available
KNApSAcK IDC00045198
BiGG IDNot Available
BioCyc IDCH4
METLIN ID3190
PDB IDNot Available
Wikipedia LinkMethane
Chemspider ID291
ChEBI ID16183
PubChem Compound ID297
Kegg Compound IDC01438
YMDB IDNot Available
ECMDB IDECMDB23843
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
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2. https://www.ncbi.nlm.nih.gov/pubmed/?term=23104415
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=23353606
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=23376302
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=23397538
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=23718889
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=23739479
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=23742231
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=23756351
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=24132456
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=24161402
12. https://www.ncbi.nlm.nih.gov/pubmed/?term=24259373
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