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Record Information
Version1.0
Creation Date2016-05-19 01:31:48 UTC
Update Date2016-11-09 01:09:15 UTC
Accession NumberCHEM003997
Identification
Common NameAcetylene
ClassSmall Molecule
Description
Contaminant Sources
  • Clean Air Act Chemicals
  • FooDB Chemicals
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
[CH(CH)]ChEBI
AcetylenChEBI
AzetylenChEBI
C2H2ChEBI
CH#chChEBI
EthinChEBI
EthyneChEBI
HC#chChEBI
HCCHChEBI
NarcylenChEBI
VinyleneChEBI
AcetyleneMeSH
Chemical FormulaC2H2
Average Molecular Mass26.037 g/mol
Monoisotopic Mass26.016 g/mol
CAS Registry Number74-86-2
IUPAC Nameacetylene
Traditional Nameacetylene
SMILESC#C
InChI IdentifierInChI=1S/C2H2/c1-2/h1-2H
InChI KeyHSFWRNGVRCDJHI-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as acetylides. Acetylides are compounds arising by replacement of one or both hydrogen atoms of acetylene (ethyne) by a metal or other cationic group. E.g. NaC#CH monosodium acetylide. By extension, analogous compounds derived from terminal acetylenes, RC#CH. The class is limited here to derivatives of acetylene where the hydrogen atom is replaced with an element with similar or lower electronegativity that carbon.
KingdomOrganic compounds
Super ClassAcetylides
ClassNot Available
Sub ClassNot Available
Direct ParentAcetylides
Alternative Parents
Substituents
  • Acetylide
  • Unsaturated aliphatic hydrocarbon
  • Unsaturated hydrocarbon
  • Alkyne
  • Acyclic acetylene
  • Acetylene
  • Hydrocarbon
  • 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 Solubility0.58 g/LALOGPS
logP-0.03ALOGPS
logP0.15ChemAxon
logS-1.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity8.57 m³·mol⁻¹ChemAxon
Polarizability2.88 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, Positivesplash10-004i-9000000000-fb5a9d1ef2758534fef6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-9000000000-fb5a9d1ef2758534fef6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-9000000000-fb5a9d1ef2758534fef6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-9000000000-7f0e0f40714daad4d318View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-7f0e0f40714daad4d318View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-7f0e0f40714daad4d318View 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 IDFDB004845
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkPolyacetylene
Chemspider IDNot Available
ChEBI ID27518
PubChem Compound ID6326
Kegg Compound IDC01548
YMDB IDNot Available
ECMDB IDM2MDB004949
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available