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20279-41-8 | Butanedioic acid, 1-(3-methylbutyl) ester
CAS No: 20279-41-8 Catalog No: AG0028EU MDL No:
Product Description
Catalog Number:
AG0028EU
Chemical Name:
Butanedioic acid, 1-(3-methylbutyl) ester
CAS Number:
20279-41-8
Molecular Formula:
C9H15O4-
Molecular Weight:
187.2130
IUPAC Name:
4-(3-methylbutoxy)-4-oxobutanoate
InChI:
InChI=1S/C9H16O4/c1-7(2)5-6-13-9(12)4-3-8(10)11/h7H,3-6H2,1-2H3,(H,10,11)/p-1
InChI Key:
XKOHSLPEVWLEPS-UHFFFAOYSA-M
SMILES:
CC(CCOC(=O)CCC(=O)[O-])C
Properties
Complexity:
169
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
187.097g/mol
Formal Charge:
-1
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
187.215g/mol
Monoisotopic Mass:
187.097g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
66.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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