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29681-99-0 | 1,3-Butanedione, 1-(3-methoxyphenyl)-
CAS No: 29681-99-0 Catalog No: AG002Z37 MDL No:MFCD07772933
Product Description
Catalog Number:
AG002Z37
Chemical Name:
1,3-Butanedione, 1-(3-methoxyphenyl)-
CAS Number:
29681-99-0
Molecular Formula:
C11H12O3
Molecular Weight:
192.2112
MDL Number:
MFCD07772933
IUPAC Name:
1-(3-methoxyphenyl)butane-1,3-dione
InChI:
InChI=1S/C11H12O3/c1-8(12)6-11(13)9-4-3-5-10(7-9)14-2/h3-5,7H,6H2,1-2H3
InChI Key:
HUXYMKWEORLDII-UHFFFAOYSA-N
SMILES:
COc1cccc(c1)C(=O)CC(=O)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:
192.079g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
192.214g/mol
Monoisotopic Mass:
192.079g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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