5-tert-butyl-2-hydroxybenzaldehyde

• ChemBase ID: 147197
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: CC(C)(C)c1ccc(c(c1)C=O)O
• Canonical SMILES: O=Cc1cc(ccc1O)C(C)(C)C
• InChI: InChI=1S/C11H14O2/c1-11(2,3)9-4-5-10(13)8(6-9)7-12/h4-7,13H,1-3H3
• InChIKey: ZVCQQLGWGRTXGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-2-hydroxybenzaldehyde
• IUPAC Traditional name: 5-tert-butyl-2-hydroxybenzaldehyde
• Synonyms: 5-tert-Butylsalicylaldehyde; 5-tert-Butyl-2-hydroxybenzaldehyde; 5-(tert-Butyl)-2-hydroxybenzaldehyde; 5-叔丁基水杨醛; 5-叔丁基-2-羟基苯甲醛

Database IDs

• CAS Number: 2725-53-3
• MDL Number: MFCD01321335
• PubChem SID: 24871384; 162241388
• PubChem CID: 1475090

CALCULATED PROPERTIES

• Acid pKa: 8.643175
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.576929
• LogD (pH = 7.4): 3.5532835
• Log P: 3.577239
• Molar Refractivity: 53.2888 cm^3
• Polarizability: 20.112358 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 251-252 °C/729 mmHg(lit.)
• Flash Point: 104 °C; 219.2 °F
• Density: 1.039 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.539(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 98%
• Linear Formula: (CH3)3CC6H3(OH)CHO

DETAILS

Sigma Aldrich - 477532

Packaging
1 g in glass bottle