3,5-di-tert-butyl-4-hydroxybenzaldehyde

• ChemBase ID: 69389
• Molecular Formular: C15H22O2
• Molecular Mass: 234.33398
• Monoisotopic Mass: 234.16197994
• SMILES: C(=O)c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
• Canonical SMILES: O=Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
• InChI: InChI=1S/C15H22O2/c1-14(2,3)11-7-10(9-16)8-12(13(11)17)15(4,5)6/h7-9,17H,1-6H3
• InChIKey: DOZRDZLFLOODMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-di-tert-butyl-4-hydroxybenzaldehyde
• IUPAC Traditional name: 3,5-di-tert-butyl-4-hydroxybenzaldehyde
• Synonyms: 3,5-Di-(tert-butyl)-4-hydroxybenzaldehyde; 3,5-Di-tert-butyl-4-hydroxybenzaldehyde; 3,5-Di-tert-butyl-4-hydroxybenzaldehyde; 3,5-二叔丁基-4-羟基苯甲醛

Database IDs

• CAS Number: 1620-98-0
• EC Number: 216-592-0
• MDL Number: MFCD00008826
• Beilstein Number: 982526
• PubChem SID: 162035115
• PubChem CID: 73219

CALCULATED PROPERTIES

• Acid pKa: 8.5905285
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.4719453
• LogD (pH = 7.4): 4.4453287
• Log P: 4.4722953
• Molar Refractivity: 71.9547 cm^3
• Polarizability: 27.407011 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187-189°C; 187-189°C

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; Irritant/Air Sensitive/Store under Argon
• RTECS: CU5610070
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95+%; 98%; 98+%