| CAS Number | 72229-08-4 |
| Catalog Number | AG005V15(AGN-PC-00KPWA) |
| Chemical Name | 2-Oxabicyclo[4.1.0]heptane-7-carboxylic acid, ethyl ester |
| IUPAC Name | ethyl 2-oxabicyclo[4.1.0]heptane-7-carboxylate |
| InChI | InChI=1S/C9H14O3/c1-2-11-9(10)7-6-4-3-5-12-8(6)7/h6-8H,2-5H2,1H3 |
| InChI Key | VWTGCGVIXDXFTO-UHFFFAOYSA-N |
| MDL Number | MFCD00033452 |
| Molecular Formula | C9H14O3 |
| Molecular Weight | 170.2057 |
| SMILES | CCOC(C1C2C1CCCO2)=O |
| Synonyms | ethyl 2-oxabicyclo[4.1.0]heptane-7-carboxylate,
72229-08-4,
2-Oxabicyclo[4.1.0]heptane-7-carboxylic acid, ethyl ester,
AC1Q34HD,
CTK2H2712,
DTXSID90517051,
EN300-88793,
2-Oxabicyclo[4.1.0]heptane-7-carboxylic acid ethyl ester,
ethyl 5-oxabicyclo[4.1.0]heptane-7-carboxylate,
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| Complexity | 190 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 170.094g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 170.208g/mol |
| Monoisotopic Mass | 170.094g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 35.5A^2 |
| Undefined Atom Stereocenter Count | 3 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.9 |
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Certificate of Analysis
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