Molecular Identity
1,3-Butanediol
butane-1,3-diol
PubChem CID: 7896
Butane-1,3-diol is a butanediol compound having two hydroxy groups in the 1- and 3-positions. It is a glycol and a butanediol.
2D Structure
Properties
C4H10O2
Molecular Formula
90.12
Molecular Weight
g/mol
90.0681
Exact Mass
Da
-0.4
XLogP
Drug-like (Lipinski: < 5)
40.5
TPSA
Good oral absorption (< 140 A²)
2
H-Bond Donors
2
H-Bond Acceptors
28
Complexity
SMILES
Canonical SMILES
SMILES: CC(CCO)OIsomeric SMILES
SMILES: CC(CCO)OSynonyms(20)
1,3-BUTANEDIOLButane-1,3-diol107-88-01,3-Butylene glycolButylene glycol1,3-Dihydroxybutanebeta-Butylene glycolMethyltrimethylene glycol1-Methyl-1,3-propanediol1,3 Butylene glycol1,3-Butandiol(RS)-1,3-Butandiol1,3-ButylenglykolCaswell No. 128GGDTXSID8026773
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to 1,3-Butanediol
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