3-tert-butyl-2-hydroxybenzaldehyde

• ChemBase ID: 91320
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: O=Cc1c(c(ccc1)C(C)(C)C)O
• Canonical SMILES: O=Cc1cccc(c1O)C(C)(C)C
• InChI: InChI=1S/C11H14O2/c1-11(2,3)9-6-4-5-8(7-12)10(9)13/h4-7,13H,1-3H3
• InChIKey: ROILLNJICXGZQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-2-hydroxybenzaldehyde
• IUPAC Traditional name: 3-tert-butyl-2-hydroxybenzaldehyde
• Synonyms: 3-tert-Butyl-2-hydroxybenzaldehyde; 3-tert-Butylsalicylaldehyde; 3-tert-Butyl-2-hydroxybenzaldehyde; 3-(tert-Butyl)-2-hydroxybenzaldehyde; 3-叔丁基水杨醛; 3-叔丁基-2-羟基苯甲醛

Database IDs

• CAS Number: 24623-65-2
• MDL Number: MFCD00778877
• PubChem SID: 24871791; 162078024
• PubChem CID: 3678675

CALCULATED PROPERTIES

• Acid pKa: 9.043202
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5771158
• LogD (pH = 7.4): 3.567542
• Log P: 3.577239
• Molar Refractivity: 53.2888 cm^3
• Polarizability: 20.113882 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 78-79 °C/1 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.041 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.544(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 96%; 97%
• Linear Formula: (CH3)3CC6H3(OH)CHO

DETAILS

Sigma Aldrich - 481874

Packaging
5 g in glass bottle