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179990-31-9 | 4-Cyclopentene-1,3-dione, 4-hydroxy-5-methyl-, hydrate (1:1)
CAS No: 179990-31-9 Catalog No: AG0021KB MDL No:
Product Description
Catalog Number:
AG0021KB
Chemical Name:
4-Cyclopentene-1,3-dione, 4-hydroxy-5-methyl-, hydrate (1:1)
CAS Number:
179990-31-9
Molecular Formula:
C6H8O4
Molecular Weight:
144.1253
IUPAC Name:
4-hydroxy-5-methylcyclopent-4-ene-1,3-dione;hydrate
InChI:
InChI=1S/C6H6O3.H2O/c1-3-4(7)2-5(8)6(3)9;/h9H,2H2,1H3;1H2
InChI Key:
SVCSJWWJZOZKLI-UHFFFAOYSA-N
SMILES:
O=C1CC(=O)C(=C1O)C.O
Properties
Complexity:
212
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
144.042g/mol
Formal Charge:
0
Heavy Atom Count:
10
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
144.126g/mol
Monoisotopic Mass:
144.042g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
55.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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