4-nonylphenol

• ChemBase ID: 88241
• Molecular Formular: C15H24O
• Molecular Mass: 220.35046
• Monoisotopic Mass: 220.18271539
• SMILES: Oc1ccc(cc1)CCCCCCCCC
• Canonical SMILES: CCCCCCCCCc1ccc(cc1)O
• InChI: InChI=1S/C15H24O/c1-2-3-4-5-6-7-8-9-14-10-12-15(16)13-11-14/h10-13,16H,2-9H2,1H3
• InChIKey: IGFHQQFPSIBGKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nonylphenol
• IUPAC Traditional name: 4-nonylphenol
• Synonyms: Phenol, nonyl-; 4-Nonylphenol; p-Nonylphenol; para-Nonylphenol; p-n-Nonylphenol; 4-n-Nonylphenol; 1-Nonyl-4-phenol; Nonylphenol; NONYLPHENOL; 4-n-Nonylphenol; 4-Nonylphenol; 1-(4-Hydroxyphenyl)nonane; 4-Non-1-ylphenol; 4-n-Nonylphenol; p-Nonylhenol; 4-n-Nonyl Phenol; p-NP; p-Nonylphenol; p-n-Nonylphenol; 4-Nonyl Phenol; 壬基酚; 4-壬基酚; 4-正壬基苯酚

Database IDs

• CAS Number: 104-40-5; 84852-15-3; 25154-52-3
• EC Number: 284-325-5; 203-199-4; 246-672-0
• MDL Number: MFCD00002396
• Beilstein Number: 2047450
• PubChem SID: 162075229; 24868032; 24869660; 24870131; 24886692; 24857492
• PubChem CID: 1752
• CHEBI ID: 34440
• CHEMBL: 153062
• Chemspider ID: 1688
• Wikipedia Title: 1-Nonyl-4-phenol

CALCULATED PROPERTIES

• Acid pKa: 10.306872
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.7396445
• LogD (pH = 7.4): 5.739116
• Log P: 5.739651
• Molar Refractivity: 69.8881 cm^3
• Polarizability: 27.474464 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Pale Brown Low Melting Solid; White crystals
• Melting Point: 2°C; 43-45 °C; 43-45°C; 43-45°C; 43-46°C
• Boiling Point: 127-130°C/27mm; 180-181 °C; 295°C
• Flash Point: >110°C; >113 °C; >235.4 °F; 113 °C; 150°C(302°F); 235 °F; 235.4 °F
• Density: 0.937; 0.937 g/mL at 25 °C(lit.); 0.94; 0.95 g/ml
• Refractive Index: 1.5110; n20/D 1.511(lit.); n20/D 1.512

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Corrosive
• RTECS: SM5600000; SM5630000; SM5650000
• European Hazard Symbols: Corrosive (C); Nature polluting (N); X; Harmful (Xn)
• UN Number: 2430; 3145; UN2430
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 22-34; 22-34-50/53; 22-34-62-50/53-63; 63-22-34-50/53-62; R:22-34
• Safety Statements: 26-36/37/39-45; 26-36/37/39-45-46-60-61; 26-36/37/39-45-60-61; S:26-27/28-36/37/39-46-64
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314-H361fd-H410; H302-H314-H410; H314-H318-H361-H400-H410-H302
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P273-P280-P305 + P351 + P338-P310-P501
• 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; Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2430 8/PG 2; UN 3145 8/PG 2

Pharmacology Properties

• Gene Information: mouse ... Esr1(13982)rat ... Ar(24208)

Product Information

• Purity: ~85% (based on content of p-isomers (mixture of compounds with branched side chain)); 98+%
• Grade: analytical standard; PESTANAL®, analytical standard; technical; technical grade
• Packaging: ampule of 100 mg
• Linear Formula: CH3(CH2)8C6H4OH
• Empirical Formula (Hill Notation): C15H24O

DETAILS

Sigma Aldrich - 290858

Packaging
1, 3 L in glass bottle
25 mL in glass bottle

Sigma Aldrich - 46018

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Sigma Aldrich - 46405

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Toronto Research Chemicals - N650430

Used in the process for the manufacture of 5-nonyl salicylaldoxime, which is used for the selective purification and concentration of copper ions.