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1396995-49-5 | 1,2-Cyclopentanedione, 3-methyl-, hydrate (1:1)
CAS No: 1396995-49-5 Catalog No: AG001BIY MDL No:MFCD00149069
Product Description
Catalog Number:
AG001BIY
Chemical Name:
1,2-Cyclopentanedione, 3-methyl-, hydrate (1:1)
CAS Number:
1396995-49-5
Molecular Formula:
C6H10O3
Molecular Weight:
130.1418
MDL Number:
MFCD00149069
IUPAC Name:
3-methylcyclopentane-1,2-dione;hydrate
InChI:
InChI=1S/C6H8O2.H2O/c1-4-2-3-5(7)6(4)8;/h4H,2-3H2,1H3;1H2
InChI Key:
LDLRTLHIDXJSQW-UHFFFAOYSA-N
SMILES:
CC1CCC(=O)C1=O.O
Properties
Complexity:
138
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
130.063g/mol
Formal Charge:
0
Heavy Atom Count:
9
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
130.143g/mol
Monoisotopic Mass:
130.063g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
35.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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