Showing metabocard for 3-Butyn-1-al (BMDB0006853)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:26:51 UTC
Update Date2020-04-22 15:18:51 UTC
BMDB IDBMDB0006853
Secondary Accession Numbers
  • BMDB06853
Metabolite Identification
Common Name3-Butyn-1-al
Description3-Butyn-1-al belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group. 3-Butyn-1-al is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3-ButynalChEBI
3-Butyn-1-alChEBI
Chemical FormulaC4H4O
Average Molecular Weight68.074
Monoisotopic Molecular Weight68.02621475
IUPAC Namebut-3-ynal
Traditional Name3-butynal
CAS Registry Number52844-23-2
SMILES
O=CCC#C
InChI Identifier
InChI=1S/C4H4O/c1-2-3-4-5/h1,4H,3H2
InChI KeyOGQNOIVDVXRWRE-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlpha-hydrogen aldehydes
Alternative Parents
Substituents
  • Alpha-hydrogen aldehyde
  • Acetylide
  • Organic oxide
  • Hydrocarbon derivative
  • Short-chain aldehyde
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.1ALOGPS
logP-0.044ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)16.16ChemAxon
pKa (Strongest Basic)-7.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity19.41 m³·mol⁻¹ChemAxon
Polarizability6.87 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0006853
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB024119
KNApSAcK IDNot Available
Chemspider ID126119
KEGG Compound IDC06145
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound142966
PDB IDNot Available
ChEBI ID28180
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available