1,3-Propandiol

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 -1.2 ALOGPS
logS 1.05 ALOGPS
Water Solubility 8.59e+02 g/l ALOGPS
logP -1.1 ChemAxon
IUPAC Name propane-1,3-diol ChemAxon
Traditional IUPAC Name propanediol ChemAxon
Molecular Weight 76.0944 ChemAxon
Monoisotopic Weight 76.0524295 ChemAxon
SMILES OCCCO ChemAxon
Molecular Formula C3H8O2 ChemAxon
InChI InChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2 ChemAxon
InChIKey InChIKey=YPFDHNVEDLHUCE-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 40.46 ChemAxon
Refractivity 19.42 ChemAxon
Polarizability 8.15 ChemAxon
Rotatable Bond Count 2 ChemAxon
H Bond Acceptor Count 2 ChemAxon
H Bond Donor Count 2 ChemAxon
pKa (strongest acidic) 15.6 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

  • ADP-ribosylation factor 1 : in Human
  • Haloalkane dehalogenase : in Pseudomonas paucimobilis