methyl 3,5-di-tert-butyl-4-hydroxybenzoate

• ChemBase ID: 295340
• Molecular Formular: C16H24O3
• Molecular Mass: 264.35996
• Monoisotopic Mass: 264.17254463
• SMILES: CC(C)(C)c1cc(cc(c1O)C(C)(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
• InChI: InChI=1S/C16H24O3/c1-15(2,3)11-8-10(14(18)19-7)9-12(13(11)17)16(4,5)6/h8-9,17H,1-7H3
• InChIKey: UPVYFJALDJUSOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3,5-di-tert-butyl-4-hydroxybenzoate
• IUPAC Traditional name: methyl 3,5-di-tert-butyl-4-hydroxybenzoate
• Synonyms: 3,5-Di-tert-butyl-4-hydroxybenzoic acid methyl ester; Methyl 3,5-di-tert-butyl-4-hydroxybenzoate; 3,5-二叔丁基-4-羟基苯甲酸甲酯

Database IDs

• CAS Number: 2511-22-0
• EC Number: 219-729-2
• MDL Number: MFCD00017253
• Beilstein Number: 2218125
• PubChem SID: 180680871
• PubChem CID: 75639

CALCULATED PROPERTIES

• Acid pKa: 9.783609
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.7632475
• LogD (pH = 7.4): 4.76149
• Log P: 4.76327
• Molar Refractivity: 77.396 cm^3
• Polarizability: 29.92422 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164-166°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• 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: 98%