Propargyl alcohol (CHEM004131)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 01:35:29 UTC
Update Date2016-11-09 01:09:17 UTC
Accession NumberCHEM004131
Identification
Common NamePropargyl alcohol
ClassSmall Molecule
DescriptionA terminal acetylenic compound that is prop-2-yne substituted by a hydroxy group at position 1.
Contaminant Sources
  • Clean Air Act Chemicals
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Hydroxy-2-propyneChEBI
1-Propyn-3-olChEBI
1-Propyn-3-yl alcoholChEBI
2-PropynolChEBI
2-Propynyl alcoholChEBI
3-Hydroxy-1-propyneChEBI
3-PropynolChEBI
Acetylene carbinolChEBI
AcetylenylcarbinolChEBI
EthynylcarbinolChEBI
EthynylmethanolChEBI
NA 1986ChEBI
Prop-2-in-1-olChEBI
Prop-2-yne-1-olChEBI
Propargyl alcoholChEBI
Propynyl alcoholChEBI
Prop-2-yn-1-olKegg
Propargyl alcohol, sodium saltMeSH
Propargyl alcohol, lithium saltMeSH
Chemical FormulaC3H4O
Average Molecular Mass56.063 g/mol
Monoisotopic Mass56.026 g/mol
CAS Registry Number107-19-7
IUPAC Nameprop-2-yn-1-ol
Traditional Namepropargyl alcohol
SMILESOCC#C
InChI IdentifierInChI=1S/C3H4O/c1-2-3-4/h1,4H,3H2
InChI KeyTVDSBUOJIPERQY-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
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • 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 Solubility1.86 g/LALOGPS
logP-0.7ALOGPS
logP-0.29ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)13.65ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity15.84 m³·mol⁻¹ChemAxon
Polarizability5.78 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9000000000-a14d2bb55ce85fd99a7fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9000000000-3bbfdc0a768feb391952Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-f63e7b82abf75ec33c5bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-5af236c3d3ed55b73adeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9000000000-e578c9fb2097eb472d12Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-b6683fbefd94d0998dbaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-2e1373892804a80a0202Spectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C 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 IDHMDB0180697
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkPropargyl_alcohol
Chemspider IDNot Available
ChEBI ID28905
PubChem Compound ID7859
Kegg Compound IDC05986
YMDB IDYMDB01377
ECMDB IDM2MDB004946
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=18974778
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=20151225
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=23043843