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93-91-4 | 1-Phenylbutane-1,3-dione
CAS No: 93-91-4 Catalog No: AG003ELL MDL No:MFCD00008786
Product Description
Catalog Number:
AG003ELL
Chemical Name:
1-Phenylbutane-1,3-dione
CAS Number:
93-91-4
Molecular Formula:
C10H10O2
Molecular Weight:
162.1852
MDL Number:
MFCD00008786
IUPAC Name:
1-phenylbutane-1,3-dione
InChI:
InChI=1S/C10H10O2/c1-8(11)7-10(12)9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChI Key:
CVBUKMMMRLOKQR-UHFFFAOYSA-N
SMILES:
O=C(c1ccccc1)CC(=O)C
EC Number:
202-286-4
UNII:
I3RUV8U115
Properties
Complexity:
178
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
162.068g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
162.188g/mol
Monoisotopic Mass:
162.068g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
34.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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