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

• ChemBase ID: 150763
• Molecular Formular: C16H24O2
• Molecular Mass: 248.36056
• Monoisotopic Mass: 248.17763001
• SMILES: CC(C)(C)c1cc(c(c(c1)C(C)(C)C)OC)C=O
• Canonical SMILES: COc1c(C=O)cc(cc1C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C16H24O2/c1-15(2,3)12-8-11(10-17)14(18-7)13(9-12)16(4,5)6/h8-10H,1-7H3
• InChIKey: SWCHIZAAFNBZED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-di-tert-butyl-2-methoxybenzaldehyde
• IUPAC Traditional name: 3,5-di-tert-butyl-2-methoxybenzaldehyde
• Synonyms: 3,5-Di-tert-butyl-2-methoxybenzaldehyde; 3,5-二叔丁基-2-甲氧基苯甲醛

Database IDs

• CAS Number: 135546-15-5
• MDL Number: MFCD02093684
• PubChem SID: 162244923; 24873844
• PubChem CID: 4060958

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.6181893
• LogD (pH = 7.4): 4.6181893
• Log P: 4.6181893
• Molar Refractivity: 76.437 cm^3
• Polarizability: 29.3261 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 33-37 °C(lit.)
• Boiling Point: 128 °C/0.5 mmHg(lit.)
• Flash Point: >110 °C; >230 °F

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: CH3OC6H2[C(CH3)3]2CHO

DETAILS

Sigma Aldrich - 515779

Packaging
5 g in glass bottle