| CAS Number | 1458514-25-4 |
| Catalog Number | AG01C2L1 |
| Chemical Name | ethyl 2-(4-hydroxy-3,4-dihydro-2H-1-benzopyran-4-yl)acetate |
| IUPAC Name | ethyl 2-(4-hydroxy-2,3-dihydrochromen-4-yl)acetate |
| InChI | InChI=1S/C13H16O4/c1-2-16-12(14)9-13(15)7-8-17-11-6-4-3-5-10(11)13/h3-6,15H,2,7-9H2,1H3 |
| InChI Key | RJWYKHRMSHACIR-UHFFFAOYSA-N |
| MDL Number | MFCD17475907 |
| Molecular Formula | C13H16O4 |
| Molecular Weight | 236.2637 |
| SMILES | O=C(OCC)CC1(O)CCOC2=CC=CC=C12 |
| Synonyms | ethyl 2-(4-hydroxy-3,4-dihydro-2H-1-benzopyran-4-yl)acetate,
1458514-25-4,
AKOS011682501,
|
| Complexity | 279 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 236.105g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 236.267g/mol |
| Monoisotopic Mass | 236.105g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 55.8A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.7 |
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Certificate of Analysis
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