4,6-di-tert-butylbenzene-1,3-diol

• ChemBase ID: 79608
• Molecular Formular: C14H22O2
• Molecular Mass: 222.32328
• Monoisotopic Mass: 222.16197994
• SMILES: Oc1cc(c(cc1C(C)(C)C)C(C)(C)C)O
• Canonical SMILES: CC(c1cc(c(cc1O)O)C(C)(C)C)(C)C
• InChI: InChI=1S/C14H22O2/c1-13(2,3)9-7-10(14(4,5)6)12(16)8-11(9)15/h7-8,15-16H,1-6H3
• InChIKey: KJFMXIXXYWHFAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-di-tert-butylbenzene-1,3-diol
• IUPAC Traditional name: 4,6-di-tert-butylbenzene-1,3-diol
• Synonyms: 4,6-Di-(tert-butyl)benzene-1,3-diol; 1,3-Di-tert-butyl-4,6-dihydroxybenzene; 4,6-Di-tert-butylresorcinol; 1,3-二叔丁基-4,6-苯二酚; 4,6-二叔丁基间苯二酚

Database IDs

• CAS Number: 5374-06-1
• EC Number: 226-366-3
• MDL Number: MFCD00044513
• Beilstein Number: 2049541
• PubChem SID: 24884904; 162044371
• PubChem CID: 79337

CALCULATED PROPERTIES

• Acid pKa: 10.135958
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.456218
• LogD (pH = 7.4): 4.4554353
• Log P: 4.456228
• Molar Refractivity: 67.3516 cm^3
• Polarizability: 26.116571 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120-125 °C

Safety Information

• Storage Warning: Irritant
• RTECS: CZ8800000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335-H413
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99.0% (GC)
• Empirical Formula (Hill Notation): C14H22O2

DETAILS

Sigma Aldrich - 66733

Packaging
50, 250 g in poly bottle