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16436-00-3 | Butanoic acid, 3-oxo-, octyl ester
CAS No: 16436-00-3 Catalog No: AG001UUO MDL No:MFCD00059448
Product Description
Catalog Number:
AG001UUO
Chemical Name:
Butanoic acid, 3-oxo-, octyl ester
CAS Number:
16436-00-3
Molecular Formula:
C12H22O3
Molecular Weight:
214.3013
MDL Number:
MFCD00059448
IUPAC Name:
octyl 3-oxobutanoate
InChI:
InChI=1S/C12H22O3/c1-3-4-5-6-7-8-9-15-12(14)10-11(2)13/h3-10H2,1-2H3
InChI Key:
IKYDDBGYKFPTGF-UHFFFAOYSA-N
SMILES:
CCCCCCCCOC(=O)CC(=O)C
EC Number:
240-491-0
Properties
Complexity:
187
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
214.157g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
214.305g/mol
Monoisotopic Mass:
214.157g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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