1,3-Butanediol

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as secondary alcohols. These are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R’) (R,R’=alkyl, aryl).

Secondary alcohols

Organic compounds

Organooxygen compounds

Alcohols and polyols

Secondary alcohols

Calculated Property

kind Value Source
logP -0.59 ALOGPS
logS 0.92 ALOGPS
Water Solubility 7.42e+02 g/l ALOGPS
logP -0.73 ChemAxon
IUPAC Name (3S)-butane-1,3-diol ChemAxon
Traditional IUPAC Name (S)-butane-1,3-diol ChemAxon
Molecular Weight 90.121 ChemAxon
Monoisotopic Weight 90.068079564 ChemAxon
SMILES C[C@H](O)CCO ChemAxon
Molecular Formula C4H10O2 ChemAxon
InChI InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3/t4-/m0/s1 ChemAxon
InChIKey InChIKey=PUPZLCDOIYMWBV-BYPYZUCNSA-N ChemAxon
Polar Surface Area (PSA) 40.46 ChemAxon
Refractivity 23.84 ChemAxon
Polarizability 9.97 ChemAxon
Rotatable Bond Count 2 ChemAxon
H Bond Acceptor Count 2 ChemAxon
H Bond Donor Count 2 ChemAxon
pKa (strongest acidic) 15.41 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