1-(dibutylphosphoryl)butane

• ChemBase ID: 111459
• Molecular Formular: C12H27OP
• Molecular Mass: 218.315941
• Monoisotopic Mass: 218.17995211
• SMILES: CCCCP(=O)(CCCC)CCCC
• Canonical SMILES: CCCCP(=O)(CCCC)CCCC
• InChI: InChI=1S/C12H27OP/c1-4-7-10-14(13,11-8-5-2)12-9-6-3/h4-12H2,1-3H3
• InChIKey: MNZAKDODWSQONA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(dibutylphosphoryl)butane
• IUPAC Traditional name: tributylphosphine oxide
• Synonyms: TRI-n-BUTYLPHOSPHINE OXIDE; Butyphos; Tributylphosphine oxide; Tri-n-butylphosphine oxide; NSC 41935; NSC 65484; TBPO; Trisbutylphosphine Oxide; Tributylphosphine Oxide; 三丁基氧化膦; 三正丁基氧化膦

Database IDs

• CAS Number: 814-29-9
• EC Number: 212-394-3
• MDL Number: MFCD00002082
• Beilstein Number: 1761977
• PubChem SID: 162096814; 24850419
• PubChem CID: 13138

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2458158
• LogD (pH = 7.4): 2.2458158
• Log P: 2.2458158
• Molar Refractivity: 65.8512 cm^3
• Polarizability: 26.11414 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64-69 °C(lit.); 64-69°C; -69°C
• Boiling Point: 150 °C/1.5 mmHg(lit.); 150°C; 150°C/1mm

Safety Information

• Storage Warning: Hygroscopic
• RTECS: SZ1575000
• European Hazard Symbols: Corrosive (C); Irritant (Xi)
• UN Number: 1759; UN1759
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 20/21/22-34; 34; R:36
• Safety Statements: 26-27-28-36/37/39-45; 26-36/37/39-45; S:26
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H314-H332; H314-H318
• GHS Precautionary statements: P280-P303+P361+P353-P305+P351+P338-P310; 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 1759 8/PG 2

Product Information

• Purity: 95%; 97%
• Linear Formula: [CH3(CH2)3]3P(O)

DETAILS

MP Biomedicals - 05219285

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 172766

Packaging
5, 25 g in glass bottle

Toronto Research Chemicals - T773560

Oseltamivir (O701000) impurity.

REFERENCES

• Muller, N., et al.: J. Phys. Chem., 83, 1393 (1979)
• Katritzky, A., et al.: Chem. Rev., 104, 175 (1979)