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100612-91-7 | 1,3-Benzodioxole-2-propanoic acid, 2-methyl-, ethyl ester
CAS No: 100612-91-7 Catalog No: AG0002I4 MDL No:
Product Description
Catalog Number:
AG0002I4
Chemical Name:
1,3-Benzodioxole-2-propanoic acid, 2-methyl-, ethyl ester
CAS Number:
100612-91-7
Molecular Formula:
C13H16O4
Molecular Weight:
236.2637
IUPAC Name:
ethyl 3-(2-methyl-1,3-benzodioxol-2-yl)propanoate
InChI:
InChI=1S/C13H16O4/c1-3-15-12(14)8-9-13(2)16-10-6-4-5-7-11(10)17-13/h4-7H,3,8-9H2,1-2H3
InChI Key:
CGEABACDMVJTFG-UHFFFAOYSA-N
SMILES:
CCOC(=O)CCC1(C)Oc2c(O1)cccc2
NSC Number:
26555
Properties
Complexity:
263
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
236.105g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
236.267g/mol
Monoisotopic Mass:
236.105g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
44.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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