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20279-40-7 | Butanedioic acid, 1-(2-methylpropyl) ester
CAS No: 20279-40-7 Catalog No: AG0028EV MDL No:
Product Description
Catalog Number:
AG0028EV
Chemical Name:
Butanedioic acid, 1-(2-methylpropyl) ester
CAS Number:
20279-40-7
Molecular Formula:
C8H13O4-
Molecular Weight:
173.1864
IUPAC Name:
4-(2-methylpropoxy)-4-oxobutanoic acid
InChI:
InChI=1S/C8H14O4/c1-6(2)5-12-8(11)4-3-7(9)10/h6H,3-5H2,1-2H3,(H,9,10)
InChI Key:
RGTLSFNPTLNPDZ-UHFFFAOYSA-N
SMILES:
CC(COC(=O)CCC(=O)[O-])C
Properties
Complexity:
162
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
174.089g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
174.196g/mol
Monoisotopic Mass:
174.089g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
63.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.9
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