2,6-di-tert-butyl-4-(hydroxymethyl)phenol

• ChemBase ID: 84992
• Molecular Formular: C15H24O2
• Molecular Mass: 236.34986
• Monoisotopic Mass: 236.17763001
• SMILES: OCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
• Canonical SMILES: OCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
• InChI: InChI=1S/C15H24O2/c1-14(2,3)11-7-10(9-16)8-12(13(11)17)15(4,5)6/h7-8,16-17H,9H2,1-6H3
• InChIKey: HNURKXXMYARGAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-di-tert-butyl-4-(hydroxymethyl)phenol
• IUPAC Traditional name: 2,6-di-tert-butyl-4-(hydroxymethyl)phenol
• Synonyms: 2,6-Di-tert-butyl-4-(hydroxymethyl)phenol; 3,5-Bis(tert-butyl)-4-hydroxybenzyl alcohol, [3,5-Bis(tert-butyl)-4-hydroxyphenyl]methanol; 2,6-Bis(tert-butyl)-4-(hydroxymethyl)phenol; 3,5-Di-tert-butyl-4-hydroxybenzyl alcohol; 2,6-Di-tert-butyl-4-(hydroxymethyl)phenol; 3,5-二叔丁基-4-羟基苯甲醇; 3,5-二叔丁基-4-羟基苄醇

Database IDs

• CAS Number: 88-26-6
• EC Number: 201-815-6
• MDL Number: MFCD00017254
• Beilstein Number: 2052291
• PubChem SID: 162072108; 24868276
• PubChem CID: 6929

CALCULATED PROPERTIES

• Acid pKa: 10.727963
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.9924407
• LogD (pH = 7.4): 3.9922404
• Log P: 3.9924433
• Molar Refractivity: 72.1866 cm^3
• Polarizability: 27.971481 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138-141°C; 139-141 °C(lit.)
• Boiling Point: 214°C/40mm

Safety Information

• RTECS: DO0750000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%
• Linear Formula: HOC6H2[C(CH3)3]2CH2OH

DETAILS

Sigma Aldrich - 446424

Packaging
25 g in poly bottle
5 g in glass bottle