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63740-97-6 | 1-(Benzo[d][1,3]dioxol-5-yl)butan-1-one
CAS No: 63740-97-6 Catalog No: AG003D20 MDL No:MFCD01075043
Product Description
Catalog Number:
AG003D20
Chemical Name:
1-(Benzo[d][1,3]dioxol-5-yl)butan-1-one
CAS Number:
63740-97-6
Molecular Formula:
C11H12O3
Molecular Weight:
192.2112
MDL Number:
MFCD01075043
IUPAC Name:
1-(1,3-benzodioxol-5-yl)butan-1-one
InChI:
InChI=1S/C11H12O3/c1-2-3-9(12)8-4-5-10-11(6-8)14-7-13-10/h4-6H,2-3,7H2,1H3
InChI Key:
VHOZZIUFGVJOEL-UHFFFAOYSA-N
SMILES:
CCCC(=O)c1ccc2c(c1)OCO2
Properties
Complexity:
215
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:
3
Topological Polar Surface Area:
35.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
Literature
| Title | Journal |
|---|---|
| 1-(1,3-Benzodioxol-5-yl)butan-1-one. | Acta crystallographica. Section E, Structure reports online 20090101 |
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