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79546-83-1 | Propanedioic acid,1-butyl 3-methyl ester
CAS No: 79546-83-1 Catalog No: AG0051DQ MDL No:
Product Description
Catalog Number:
AG0051DQ
Chemical Name:
Propanedioic acid,1-butyl 3-methyl ester
CAS Number:
79546-83-1
Molecular Formula:
C8H14O4
Molecular Weight:
174.1944
IUPAC Name:
3-O-butyl 1-O-methyl propanedioate
InChI:
InChI=1S/C8H14O4/c1-3-4-5-12-8(10)6-7(9)11-2/h3-6H2,1-2H3
InChI Key:
TWHYGPFXAZAPIG-UHFFFAOYSA-N
SMILES:
CCCCOC(=O)CC(=O)OC
NSC Number:
143780
Properties
Complexity:
153
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:
0
Isotope Atom Count:
0
Molecular Weight:
174.196g/mol
Monoisotopic Mass:
174.089g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
52.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
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