| CAS Number | 207226-32-2 |
| Catalog Number | AG002IW6(AGN-PC-07CEXO) |
| Chemical Name | 3,5-Di-Tert-Butyl-4-Hydroxybenzaldehyde Hemihydrate |
| IUPAC Name | 3,5-ditert-butyl-4-hydroxybenzaldehyde;hydrate |
| InChI | InChI=1S/C15H22O2.H2O/c1-14(2,3)11-7-10(9-16)8-12(13(11)17)15(4,5)6;/h7-9,17H,1-6H3;1H2 |
| InChI Key | VJKLMLCZIFQQHX-UHFFFAOYSA-N |
| MDL Number | MFCD00008826 |
| Molecular Formula | C15H24O3 |
| Molecular Weight | 252.3493 |
| SMILES | C(=O)C1=CC(C(C)(C)C)=C(O)C(C(C)(C)C)=C1.O |
| Synonyms | 3,5-Di-tert-butyl-4-hydroxybenzaldehyde hemihydrate,
207226-32-2,
SCHEMBL1502206,
AKOS024365337,
ACM207226322,
FT-0643936,
ST50998253,
3,5-ditert-butyl-4-hydroxybenzaldehyde,hydrate,
3,5-bis(tert-butyl)-4-hydroxybenzaldehyde, oxamethane,
3,5-DI-TERT-BUTYL-4-HYDROXYBENZALDEHYDE HYDRATE,
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| Complexity | 246 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 252.173g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 252.354g/mol |
| Monoisotopic Mass | 252.173g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 38.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number