| CAS Number | 532966-72-6 |
| Catalog Number | AG01A6XE(AGN-PC-002QHK) |
| Chemical Name | 3-Tert-butyl-5-hydroxybenzaldehyde |
| IUPAC Name | 3-tert-butyl-5-hydroxybenzaldehyde |
| InChI | InChI=1S/C11H14O2/c1-11(2,3)9-4-8(7-12)5-10(13)6-9/h4-7,13H,1-3H3 |
| InChI Key | XTJJGRVUCJCFOW-UHFFFAOYSA-N |
| MDL Number | MFCD16999719 |
| Molecular Formula | C11H14O2 |
| Molecular Weight | 178.2277 |
| SMILES | CC(C1=CC(C=O)=CC(O)=C1)(C)C |
| Synonyms | 3-tert-butyl-5-hydroxybenzaldehyde,
532966-72-6,
SCHEMBL848186,
ZINC34382466,
NE52903,
3-(tert-butyl)-5-hydroxybenzaldehyde,
|
| Complexity | 181 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 178.099g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 178.231g/mol |
| Monoisotopic Mass | 178.099g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 37.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.7 |
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Certificate of Analysis
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