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146946-21-6 | 1(3H)-Isobenzofuranone, 3-butylidene-5-hydroxy-
CAS No: 146946-21-6 Catalog No: AG001EGV MDL No:
Product Description
Catalog Number:
AG001EGV
Chemical Name:
1(3H)-Isobenzofuranone, 3-butylidene-5-hydroxy-
CAS Number:
146946-21-6
Molecular Formula:
C12H12O3
Molecular Weight:
204.2219
IUPAC Name:
3-butylidene-5-hydroxy-2-benzofuran-1-one
InChI:
InChI=1S/C12H12O3/c1-2-3-4-11-10-7-8(13)5-6-9(10)12(14)15-11/h4-7,13H,2-3H2,1H3
InChI Key:
NRENRLOUWSVYIA-UHFFFAOYSA-N
SMILES:
CCCC=C1OC(=O)c2c1cc(O)cc2
Properties
Complexity:
283
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
204.079g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
204.225g/mol
Monoisotopic Mass:
204.079g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
2.8
Literature
| Title | Journal |
|---|---|
| Identification and comparison of metabolites after oral administration of essential oil of Ligusticum chuanxiong or its major constituent ligustilide in rats. | Planta medica 20081101 |
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