3,5-di-tert-butylbenzaldehyde

• ChemBase ID: 52913
• Molecular Formular: C15H22O
• Molecular Mass: 218.33458
• Monoisotopic Mass: 218.16706532
• SMILES: c1c(cc(cc1C=O)C(C)(C)C)C(C)(C)C
• Canonical SMILES: O=Cc1cc(cc(c1)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C15H22O/c1-14(2,3)12-7-11(10-16)8-13(9-12)15(4,5)6/h7-10H,1-6H3
• InChIKey: BRUITYMDHWNCIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-di-tert-butylbenzaldehyde
• IUPAC Traditional name: 3,5-di-tert-butylbenzaldehyde
• Synonyms: 3,5-Di-tert-butylbenzaldehyle; 3,5-Bis(tert-butyl)-1-formylbenzene; 3,5-Bis(tert-butyl)benzaldehyde; 3,5-Di-tert-butyl-benzaldehyde; 3,5-Di-tert-butylbenzaldehyde; 3,5-双(叔丁基)苯甲醛; 3,5-二叔丁基苯甲醛

Database IDs

• CAS Number: 17610-00-3
• MDL Number: MFCD00026298
• PubChem SID: 24880744; 162057676
• PubChem CID: 1268253

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.775861
• LogD (pH = 7.4): 4.775861
• Log P: 4.775861
• Molar Refractivity: 69.9738 cm^3
• Polarizability: 26.832998 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85-89 °C(lit.); 85-89°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: [(CH3)3C]2C6H3CHO

DETAILS

Sigma Aldrich - 574589

Packaging
1, 5 g in glass bottle