4-pentylphenol

• ChemBase ID: 52527
• Molecular Formular: C11H16O
• Molecular Mass: 164.24414
• Monoisotopic Mass: 164.12011513
• SMILES: c1(ccc(cc1)CCCCC)O
• Canonical SMILES: CCCCCc1ccc(cc1)O
• InChI: InChI=1S/C11H16O/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9,12H,2-5H2,1H3
• InChIKey: ZNPSUQQXTRRSBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-pentylphenol
• IUPAC Traditional name: 4-n-pentylphenol
• Synonyms: 4-Pentylphenol; 4-Pentylphenol; 4-n-Amylphenol; 4-n-Pentylphenol; 4-戊基苯酚; 4-正戊基苯酚

Database IDs

• CAS Number: 14938-35-3
• EC Number: 239-015-4
• MDL Number: MFCD00020211
• Beilstein Number: 1364424
• PubChem SID: 24887124; 162057290
• PubChem CID: 26975

CALCULATED PROPERTIES

• Acid pKa: 10.306873
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.9613698
• LogD (pH = 7.4): 3.9608417
• Log P: 3.9613764
• Molar Refractivity: 51.4841 cm^3
• Polarizability: 20.087831 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 24°C; 24°C
• Boiling Point: 342°C
• Flash Point: 100 °C; 133°C(271°F); 212 °F
• Density: 0.960; 0.960 g/mL at 20 °C(lit.)
• Refractive Index: 1.5145; n20/D 1.515

Safety Information

• Storage Warning: IRRITANT
• RTECS: SM6750000
• European Hazard Symbols: Corrosive (C)
• UN Number: 2430; UN2430
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3; III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45; 26-36/37/39-45
• TSCA Listed: false; 是
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; 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

Product Information

• Purity: ≥98.0% (GC); 98%
• Empirical Formula (Hill Notation): C11H16O

DETAILS

Sigma Aldrich - 77102

Packaging
10 g in glass bottle