2,6-bis(butan-2-yl)phenol

• ChemBase ID: 136968
• Molecular Formular: C14H22O
• Molecular Mass: 206.32388
• Monoisotopic Mass: 206.16706532
• SMILES: CCC(C)c1cccc(c1O)C(C)CC
• Canonical SMILES: CCC(c1cccc(c1O)C(CC)C)C
• InChI: InChI=1S/C14H22O/c1-5-10(3)12-8-7-9-13(14(12)15)11(4)6-2/h7-11,15H,5-6H2,1-4H3
• InChIKey: FHTGJZOULSYEOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-bis(butan-2-yl)phenol
• IUPAC Traditional name: 2,6-di-sec-butylphenol
• Synonyms: Di-sec-butylphenol,mixture of isomers; 二仲丁基苯酚，异构体混合物

Database IDs

• CAS Number: 5510-99-6
• EC Number: 226-854-6
• PubChem SID: 162231235
• PubChem CID: 21685

CALCULATED PROPERTIES

• Acid pKa: 10.956413
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.048835
• LogD (pH = 7.4): 5.048716
• Log P: 5.048836
• Molar Refractivity: 65.6225 cm^3
• Polarizability: 25.546988 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: -42 °C(lit.)
• Boiling Point: 255-260 °C(lit.)
• Flash Point: 127 °C; 260.6 °F
• Density: 0.918 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.508(lit.)
• Vapor Pressure: <0.01 mmHg ( 20 °C)

Safety Information

• RTECS: SK8225000
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-27-28-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2

Product Information

• Purity: ≥85%
• Grade: technical grade
• Linear Formula: [C2H5CH(CH3)]2C6H3OH