2-tert-butyl-4-(hydroxymethyl)-5-(2-methylpropyl)phenol

• ChemBase ID: 297321
• Molecular Formular: C15H24O2
• Molecular Mass: 236.34986
• Monoisotopic Mass: 236.17763001
• SMILES: CC(C)Cc1cc(c(cc1CO)C(C)(C)C)O
• Canonical SMILES: OCc1cc(c(cc1CC(C)C)O)C(C)(C)C
• InChI: InChI=1S/C15H24O2/c1-10(2)6-11-8-14(17)13(15(3,4)5)7-12(11)9-16/h7-8,10,16-17H,6,9H2,1-5H3
• InChIKey: RMMVUSMJKJBQMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-4-(hydroxymethyl)-5-(2-methylpropyl)phenol
• IUPAC Traditional name: 2-tert-butyl-4-(hydroxymethyl)-5-(2-methylpropyl)phenol
• Synonyms: 2,5-Di-tert-butyl-4-hydroxyanisole; 2,5-Di-tert-butyl-4-methoxyphenol

Database IDs

• CAS Number: 1991-52-2
• EC Number: 217-873-0
• MDL Number: MFCD00274238
• PubChem SID: 180682852
• PubChem CID: 73995178

CALCULATED PROPERTIES

• Acid pKa: 10.169938
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.1369557
• LogD (pH = 7.4): 4.136232
• Log P: 4.136965
• Molar Refractivity: 72.3125 cm^3
• Polarizability: 27.971891 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99-102°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 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: 97%