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13221-94-8 | 2,4-Pentanedione, 3-(1,1-dimethylethyl)-
CAS No: 13221-94-8 Catalog No: AG0010DU MDL No:MFCD01846256
Product Description
Catalog Number:
AG0010DU
Chemical Name:
2,4-Pentanedione, 3-(1,1-dimethylethyl)-
CAS Number:
13221-94-8
Molecular Formula:
C9H16O2
Molecular Weight:
156.2221
MDL Number:
MFCD01846256
IUPAC Name:
3-tert-butylpentane-2,4-dione
InChI:
InChI=1S/C9H16O2/c1-6(10)8(7(2)11)9(3,4)5/h8H,1-5H3
InChI Key:
YTSTYSFZVKPLAT-UHFFFAOYSA-N
SMILES:
CC(=O)C(C(C)(C)C)C(=O)C
NSC Number:
103095
Properties
Complexity:
161
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
156.115g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
156.225g/mol
Monoisotopic Mass:
156.115g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
34.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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