Free Chemical Databases
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[Synonyms]
Butyraldol
3-Hydroxy-2-ethylhexanal
Hexanal, 2-ethyl-3-hydroxy-
HSDB 5667
2-ETHYL-3-HYDROXYHEXANAL
EINECS 207-812-6
AI3-01508
496-03-7
[Structure]
[ Properties Computed from Structure]
Molecular Weight 144.21144 [g/mol] Molecular Formula C8H16O2 XLogP 1.7 H-Bond Donor 1 H-Bond Acceptor 2 Rotatable Bond Count 5 Tautomer Count 2 Exact Mass 144.11503 MonoIsotopic Mass 144.11503 Topological Polar Surface Area 37.3 Heavy Atom Count 10 Formal Charge 0 Complexity 91.3 Isotope Atom Count 0 Defined Atom StereoCenter Count 0 Undefined Atom StereoCenter Count 2 Defined Bond StereoCenter Count 0 Undefined Bond StereoCenter Count 0 Covalently-Bonded Unit Count 1
[ Descriptors Computed from Structure]
IUPAC Name: 2-ethyl-3-hydroxyhexanal
Canonical SMILES: CCCC(C(CC)C=O)O
InChI: InChI=1/C8H16O2/c1-3-5-8(10)7(4-2)6-9/h6-8,10H,3-5H2,1-2H3
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