4-nonyl(2H4)phenol

• ChemBase ID: 135338
• Molecular Formular: C15H24O
• Molecular Mass: 220.35046
• Monoisotopic Mass: 220.18271539
• SMILES: c1cc(ccc1CCCCCCCCC)O
• 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-nonyl(^2H₄)phenol
• IUPAC Traditional name: 4-nonyl(^2H₄)phenol
• Synonyms: 4-Nonylphenol-2,3,5,6-d4; 4-壬基酚-2,3,5,6-d4

Database IDs

• CAS Number: 1173019-62-9
• MDL Number: MFCD03095693
• PubChem SID: 162229612
• PubChem CID: 71309226

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: 27.49642 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 293-297(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 0.957 g/mL
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Corrosive (C); Nature polluting (N)
• UN Number: 2430
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 63-22-34-50/53-62
• Safety Statements: 26-36/37/39-45-46-60-61
• GHS Pictograms: GHS05; GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314-H361fd-H410
• GHS Precautionary statements: P273-P280-P305 + P351 + P338-P310-P501
• RID/ADR: UN 2430 8/PG 2

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 97 atom % D
• Mol. Weight: mol wt 224.27 by atom % calculation
• Empirical Formula (Hill Notation): C15D4H20O

DETAILS

Sigma Aldrich - 614343

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.