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102367-23-7 | Butanedioic acid, mono(1-methyl-2-propynyl) ester (9CI)
CAS No: 102367-23-7 Catalog No: AG00079J MDL No:
Product Description
Catalog Number:
AG00079J
Chemical Name:
Butanedioic acid, mono(1-methyl-2-propynyl) ester (9CI)
CAS Number:
102367-23-7
Molecular Formula:
C8H9O4-
Molecular Weight:
169.1547
IUPAC Name:
4-but-3-yn-2-yloxy-4-oxobutanoic acid
InChI:
InChI=1S/C8H10O4/c1-3-6(2)12-8(11)5-4-7(9)10/h1,6H,4-5H2,2H3,(H,9,10)
InChI Key:
MPFKIKJXEMXMNX-UHFFFAOYSA-N
SMILES:
[O-]C(=O)CCC(=O)OC(C#C)C
Properties
Complexity:
223
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
170.058g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
170.164g/mol
Monoisotopic Mass:
170.058g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
63.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.1
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