| CAS Number | 1077-59-4 |
| Catalog Number | AG00HB15(AGN-PC-0NWQJZ) |
| Chemical Name | 3-Methoxy-3-Methylisobenzofuran-1(3H)-One |
| IUPAC Name | 3-methoxy-3-methyl-2-benzofuran-1-one |
| InChI | InChI=1S/C10H10O3/c1-10(12-2)8-6-4-3-5-7(8)9(11)13-10/h3-6H,1-2H3 |
| InChI Key | XMFFLDGJAGGWEU-UHFFFAOYSA-N |
| MDL Number | MFCD18452443 |
| Molecular Formula | C10H10O3 |
| Molecular Weight | 178.1846 |
| SMILES | COC1(C)OC(=O)c2ccccc12 |
| Synonyms | 3-METHOXY-3-METHYLISOBENZOFURAN-1(3H)-ONE,
1077-59-4,
3-Methoxy-methylphthalide,
MFCD18452443,
CS-0037781,
1(3H)-Isobenzofuranone, 3-methoxy-3-methyl-,
3-Methyl-3-methoxy-1,3-dihydroisobenzofuran-1-one,
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| Complexity | 226 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 178.063g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 178.187g/mol |
| Monoisotopic Mass | 178.063g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 35.5A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.3 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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