Free Chemical Databases
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[Synonyms]
Ethyl 4-methylhexanoate
EINECS 216-335-2
Hexanoic acid, 4-methyl-, ethyl ester
1561-10-0
[Structure]
[ Properties Computed from Structure]
Molecular Weight 158.23802 [g/mol] Molecular Formula C9H18O2 XLogP 3.1 H-Bond Donor 0 H-Bond Acceptor 2 Rotatable Bond Count 6 Exact Mass 158.13068 MonoIsotopic Mass 158.13068 Topological Polar Surface Area 26.3 Heavy Atom Count 11 Formal Charge 0 Complexity 110 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: ethyl 4-methylhexanoate
Canonical SMILES: CCC(C)CCC(=O)OCC
InChI: InChI=1/C9H18O2/c1-4-8(3)6-7-9(10)11-5-2/h8H,4-7H2,1-3H3
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