3,5-di-tert-butyl-2-hydroxybenzaldehyde

• ChemBase ID: 70290
• Molecular Formular: C15H22O2
• Molecular Mass: 234.33398
• Monoisotopic Mass: 234.16197994
• SMILES: C(=O)c1c(O)c(cc(c1)C(C)(C)C)C(C)(C)C
• Canonical SMILES: O=Cc1cc(cc(c1O)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C15H22O2/c1-14(2,3)11-7-10(9-16)13(17)12(8-11)15(4,5)6/h7-9,17H,1-6H3
• InChIKey: RRIQVLZDOZPJTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-di-tert-butyl-2-hydroxybenzaldehyde
• IUPAC Traditional name: 3,5-di-tert-butyl-2-hydroxybenzaldehyde
• Synonyms: 3,5-Di-tert-butylsalicylaldehyde; 3,5-Bis(tert-butyl)salicylaldehyde; 3,5-Bis(tert-butyl)-2-hydroxybenzaldehyde; 3,5-Di-tert-butyl-2-hydroxybenzaldehyde; 3,5-Bis(1,1-dimethylethyl)-2-hydroxy-benzaldehyde; 3,5-Di-tert-butylsalicylaldehyde; 3,5-Di-tert-butyl-2-hydroxybenzaldehyde; 3,5-二叔丁基水杨醛; 3,5-二叔丁基-2-羟基苯甲醛; 3,5-二-叔-丁基-2-羟基苯甲醛

Database IDs

• CAS Number: 37942-07-7
• EC Number: 000-000-0
• MDL Number: MFCD00191998
• Beilstein Number: 1877810
• PubChem SID: 162036013; 24848469
• PubChem CID: 688023
• CHEMBL: 427197
• Chemspider ID: 599518
• Wikipedia Title: 3,5-Di-tert-butylsalicylaldehyde

CALCULATED PROPERTIES

• Acid pKa: 9.2840395
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.1222243
• LogD (pH = 7.4): 5.116698
• Log P: 5.1222954
• Molar Refractivity: 71.9547 cm^3
• Polarizability: 27.407972 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 59-61 °C(lit.); 59-61°C; 59-61°C

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; Irritant/Air Sensitive/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 98%; 99%
• Linear Formula: HOC6H2[C(CH3)3]2CHO

DETAILS

Sigma Aldrich - 140414

Packaging
25 g in poly bottle
5 g in glass bottle
Used in the preparation of a chiral Schiff base ligand for an enantioselective copper-catalyzed addition of phenylacetylene to imines.1 Also used to prepare a chiral oxazolidine ligand for the enantioselective addition of diethylzinc to aldehydes.2