Free Chemical Databases
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[Synonyms]
2-Hydroxypropyl butyrate
Propylene glycol, monobutyrate
EINECS 249-708-3
EINECS 254-505-8
Butanoic acid, 2-hydroxypropyl ester
Butanoic acid, monoester with 1,2-propanediol
Butyric acid, monoester with propane-1,2-diol
29592-95-8
39556-37-1
[Structure]
[ Properties Computed from Structure]
Molecular Weight 146.18426 [g/mol] Molecular Formula C7H14O3 XLogP 0.8 H-Bond Donor 1 H-Bond Acceptor 3 Rotatable Bond Count 5 Exact Mass 146.094294 MonoIsotopic Mass 146.094294 Topological Polar Surface Area 46.5 Heavy Atom Count 10 Formal Charge 0 Complexity 101 Isotope Atom Count 0 Defined Atom StereoCenter Count 0 Undefined Atom StereoCenter Count 1 Defined Bond StereoCenter Count 0 Undefined Bond StereoCenter Count 0 Covalently-Bonded Unit Count 1
[ Descriptors Computed from Structure]
IUPAC Name: 2-hydroxypropyl butanoate
Canonical SMILES: CCCC(=O)OCC(C)O
InChI: InChI=1/C7H14O3/c1-3-4-7(9)10-5-6(2)8/h6,8H,3-5H2,1-2H3
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