1,4-Butanediol

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as primary alcohols. These are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl).

Primary alcohols

Organic compounds

Organooxygen compounds

Alcohols and polyols

Primary alcohols

Calculated Property

kind Value Source
logP -0.63 ALOGPS
logS 0.87 ALOGPS
Water Solubility 6.75e+02 g/l ALOGPS
logP -0.63 ChemAxon
IUPAC Name butane-1,4-diol ChemAxon
Traditional IUPAC Name 1,4-butanediol ChemAxon
Molecular Weight 90.121 ChemAxon
Monoisotopic Weight 90.068079564 ChemAxon
SMILES OCCCCO ChemAxon
Molecular Formula C4H10O2 ChemAxon
InChI InChI=1S/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2 ChemAxon
InChIKey InChIKey=WERYXYBDKMZEQL-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 40.46 ChemAxon
Refractivity 24.06 ChemAxon
Polarizability 10.16 ChemAxon
Rotatable Bond Count 3 ChemAxon
H Bond Acceptor Count 2 ChemAxon
H Bond Donor Count 2 ChemAxon
pKa (strongest acidic) 15.67 ChemAxon
pKa (strongest basic) -2.4 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 0 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 0 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase : in Human
  • Phospholipase A2, membrane associated : in Human
  • Group IIE secretory phospholipase A2 : in Human
  • Ribosomal small subunit pseudouridine synthase A : in Haemophilus influenzae (strain ATCC 51907 / DSM 11121 / KW20 / Rd)
  • Penicillin-insensitive murein endopeptidase : in Escherichia coli (strain K12)