1-(dioctylphosphoryl)octane

• ChemBase ID: 103574
• Molecular Formular: C24H51OP
• Molecular Mass: 386.634901
• Monoisotopic Mass: 386.36775288
• SMILES: CCCCCCCCP(=O)(CCCCCCCC)CCCCCCCC
• Canonical SMILES: CCCCCCCCP(=O)(CCCCCCCC)CCCCCCCC
• InChI: InChI=1S/C24H51OP/c1-4-7-10-13-16-19-22-26(25,23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3/h4-24H2,1-3H3
• InChIKey: ZMBHCYHQLYEYDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(dioctylphosphoryl)octane
• IUPAC Traditional name: trioctylphosphine oxide
• Synonyms: Tri-n-octylphosphine oxide; Thorium ionophore I; Cyanex® 921; TOPO; TRI-n-OCTYLPHOSPHINE OXIDE; Tri-n-octylphosphine oxide; Trioctylphosphine oxide; (Oct)3PO; TOPO®; Trioctylphosphine oxide; 三正辛基氧化磷; 钍离子载体 I; 三正辛基氧膦

Database IDs

• CAS Number: 78-50-2
• EC Number: 201-121-3
• MDL Number: MFCD00002083
• Beilstein Number: 1796648
• PubChem SID: 24844936; 24853374; 24889739; 24861379; 162090704
• PubChem CID: 65577
• Chemspider ID: 59020
• MeSH Name: Trioctyl+phosphine+oxide
• Wikipedia Title: Trioctylphosphine_oxide

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.2886863
• LogD (pH = 7.4): 7.2886863
• Log P: 7.2886863
• Molar Refractivity: 121.0632 cm^3
• Polarizability: 48.261536 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: White, opaque crystals
• Melting Point: 50 - 54°C; 50-52 °C(lit.); 50-52°C; 52-55 °C; 52-57°C
• Boiling Point: 201-202 °C/2 mmHg(lit.); 212-213°C/0.3mm; 411.2°C (at 760 mmHg)
• Flash Point: 110 °C; 110°C (230°F); 230 °F; 252°C(486°F)
• Density: 0.88; 0.88 g/ml

Safety Information

• Storage Condition: 2-8°C
• RTECS: SZ1662500
• European Hazard Symbols: Irritant (Xi)
• UN Number: 3077
• German water hazard class: 2
• Risk Statements: 37/38-41; 38-41; R:36; R38, R41
• Safety Statements: 26-37/39; 26-39; S:26; S26, S39
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• NFPA704:
  

  1

  3

  0
• GHS Hazard statements: H315-H318; H318-H315-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥90% (GC); ≥97.0% (GC); ≥98.5%; ≥98.5% (GC); 90%; 98%; 99%
• Grade: for extraction analysis; purum; ReagentPlus®; Selectophore™; technical grade
• Impurities: ≤0.2% free acid (as H3PO4); ≤0.5% water
• Cation Traces: Ca: ≤5 mg/kg; Cd: ≤5 mg/kg; Co: ≤5 mg/kg; Cr: ≤5 mg/kg; Cu: ≤5 mg/kg; Fe: ≤5 mg/kg; K: ≤10 mg/kg; Mg: ≤5 mg/kg; Mn: ≤5 mg/kg; Na: ≤10 mg/kg; Ni: ≤5 mg/kg; Pb: ≤5 mg/kg; Zn: ≤5 mg/kg
• Linear Formula: [CH3(CH2)7]3PO

DETAILS

MP Biomedicals - 02152174

White crystalline powder
Used as an auxiliary reagent in the solvent extraction of metals.

Sigma Aldrich - 223301

Application
Used to extract metals and hydrogen bonding organic compounds. For a review of industrial applications.1
Packaging
5, 25, 100 g in glass bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC
TOPO is a registered trademark of Life Technologies

Sigma Aldrich - 346187

Application
Used as an extraction or stabilizing agent; also useful as a capping ligand for the production of quantum dots such as CdSe.
Packaging
100, 500 g in glass bottle
Legal Information
TOPO is a registered trademark of Life Technologies

Sigma Aldrich - 00676

Application
Catalyst in:
• Preparation of tetradentate planar-chiral hydroxy-substituted ferrocenecarboxaldimine Schiff base ligands1
• Reactions of allyl esters with hydrosilanes2
• Asymmetric cyanosilylation of aldehydes3
• Preparation of chlorothiol formates from thiols and phosgene4
Legal Information
TOPO is a registered trademark of Life Technologies

Sigma Aldrich - 92848

General description
Visit our Sensor Applications portal to learn more.
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH
TOPO is a registered trademark of Life Technologies

Sigma Aldrich - 92850

Legal Information
TOPO is a registered trademark of Life Technologies

Sigma Aldrich - 08616

Legal Information
Cyanex is a registered trademark of Cytec Technology Corp.
TOPO is a registered trademark of Life Technologies

REFERENCES

• Used in the extraction of various metals into organic solvents.