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71172-75-3 | Pentanoic acid, 4-oxo-,3-methylbutyl ester
CAS No: 71172-75-3 Catalog No: AG005KLQ MDL No:
Product Description
Catalog Number:
AG005KLQ
Chemical Name:
Pentanoic acid, 4-oxo-,3-methylbutyl ester
CAS Number:
71172-75-3
Molecular Formula:
C10H18O3
Molecular Weight:
186.2481
IUPAC Name:
3-methylbutyl 4-oxopentanoate
InChI:
InChI=1S/C10H18O3/c1-8(2)6-7-13-10(12)5-4-9(3)11/h8H,4-7H2,1-3H3
InChI Key:
NYIALINCMIXBSP-UHFFFAOYSA-N
SMILES:
CC(CCOC(=O)CCC(=O)C)C
EC Number:
615-259-0
UNII:
P35CN794AQ
FEMA Number:
4481
Properties
Complexity:
173
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
186.126g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
186.251g/mol
Monoisotopic Mass:
186.126g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
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