| CAS Number | 40200-35-9 |
| Catalog Number | AG003AEA(AGN-PC-0WOMVD) |
| Chemical Name | ethyl (3-(3-tert-butyl)-4-hydroxy-5-methylphenyl)propanoate |
| IUPAC Name | ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate |
| InChI | InChI=1S/C16H24O3/c1-6-19-14(17)8-7-12-9-11(2)15(18)13(10-12)16(3,4)5/h9-10,18H,6-8H2,1-5H3 |
| InChI Key | NRKOSGXDEITTQE-UHFFFAOYSA-N |
| MDL Number | MFCD31540628 |
| Molecular Formula | C16H24O3 |
| Molecular Weight | 264.3600 |
| SMILES | O=C(OCC)CCC1=CC(C(C)(C)C)=C(O)C(C)=C1 |
| Synonyms | ethyl (3-(3-tert-butyl)-4-hydroxy-5-methylphenyl)propanoate,
SCHEMBL10408533,
NRKOSGXDEITTQE-UHFFFAOYSA-N,
ZINC164810679,
ethyl 3-[3-(1,1-dimethylethyl)-4-hydroxy-5-methylphenyl]propionate,
40200-35-9,
|
| Complexity | 293 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 264.173g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 264.365g/mol |
| Monoisotopic Mass | 264.173g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 46.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.1 |
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Certificate of Analysis
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