4-(butan-2-yl)phenol

• ChemBase ID: 107166
• Molecular Formular: C10H14O
• Molecular Mass: 150.21756
• Monoisotopic Mass: 150.10446507
• SMILES: CCC(C)c1ccc(O)cc1
• Canonical SMILES: CCC(c1ccc(cc1)O)C
• InChI: InChI=1S/C10H14O/c1-3-8(2)9-4-6-10(11)7-5-9/h4-8,11H,3H2,1-2H3
• InChIKey: ZUTYZAFDFLLILI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(butan-2-yl)phenol
• IUPAC Traditional name: 4-sec-butylphenol
• Synonyms: m-tert-BUTYLPHENOL; 4-sec-Butylphenol; 4-(butan-2-yl)phenol; 4-仲丁基苯酚

Database IDs

• CAS Number: 99-71-8
• EC Number: 202-781-5
• MDL Number: MFCD00002375
• PubChem SID: 24848074; 162093032
• PubChem CID: 7453

CALCULATED PROPERTIES

• Acid pKa: 10.270497
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.359251
• LogD (pH = 7.4): 3.3586767
• Log P: 3.3592584
• Molar Refractivity: 46.8307 cm^3
• Polarizability: 18.240522 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46-59 °C(lit.); 59 - 61°C
• Boiling Point: 135-136 °C/25 mmHg(lit.)
• Flash Point: 116 °C; 240.8 °F
• Hydrophobicity(logP): 3.431

Safety Information

• RTECS: SJ8924000
• European Hazard Symbols: Corrosive (C)
• UN Number: 2430
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 26-27-28-36/37/39-45
• GHS Pictograms: GHS05; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H400
• GHS Precautionary statements: P273-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2430 8/PG 3

Pharmacology Properties

• Gene Information: rat ... Ar(24208)

Product Information

• Purity: 96%; null%
• Linear Formula: C2H5CH(CH3)C6H4OH

DETAILS

MP Biomedicals - 05202798

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 135283

Packaging
25, 100 g in glass bottle