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7251-96-9 | Pentanoic acid, 2,4-dimethyl-3-oxo-, ethyl ester
CAS No: 7251-96-9 Catalog No: AG005GK2 MDL No:
Product Description
Catalog Number:
AG005GK2
Chemical Name:
Pentanoic acid, 2,4-dimethyl-3-oxo-, ethyl ester
CAS Number:
7251-96-9
Molecular Formula:
C9H16O3
Molecular Weight:
172.2215
IUPAC Name:
ethyl 2,4-dimethyl-3-oxopentanoate
InChI:
InChI=1S/C9H16O3/c1-5-12-9(11)7(4)8(10)6(2)3/h6-7H,5H2,1-4H3
InChI Key:
JALTUNPRESCIAG-UHFFFAOYSA-N
SMILES:
CCOC(=O)C(C(=O)C(C)C)C
NSC Number:
15764
Properties
Complexity:
173
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
172.11g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
172.224g/mol
Monoisotopic Mass:
172.11g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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