dibutyl butylphosphonate

• ChemBase ID: 145690
• Molecular Formular: C12H27O3P
• Molecular Mass: 250.314741
• Monoisotopic Mass: 250.16978135
• SMILES: CCCCOP(=O)(CCCC)OCCCC
• Canonical SMILES: CCCCP(=O)(OCCCC)OCCCC
• InChI: InChI=1S/C12H27O3P/c1-4-7-10-14-16(13,12-9-6-3)15-11-8-5-2/h4-12H2,1-3H3
• InChIKey: JPGXOMADPRULAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dibutyl butylphosphonate
• IUPAC Traditional name: dibutyl butylphosphonate
• Synonyms: DBBP; Dibutoxybutylphosphine oxide; NSC 2666; Dibutyl butylphosphonate; 丁基磷酸二丁酯

Database IDs

• CAS Number: 78-46-6
• EC Number: 201-119-2
• MDL Number: MFCD00015244
• Beilstein Number: 1777999
• PubChem SID: 24873632; 24864006; 162239893
• PubChem CID: 6539

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7039804
• LogD (pH = 7.4): 3.7039804
• Log P: 3.7039804
• Molar Refractivity: 67.8872 cm^3
• Polarizability: 27.500383 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 283 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 0.946 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.432(lit.)

Safety Information

• RTECS: SZ7000000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: ≥90%; ≥99.0%; ≥99.0% (GC)
• Grade: Selectophore™
• Linear Formula: CH3(CH2)3P(O)[O(CH2)3CH3]2

DETAILS

Sigma Aldrich - 512427

Other Notes
Remainder tributyl phosphate
Packaging
25 mL in glass bottle
Application
Chemical used for:
• Uranium extraction from concentrated phosphoric acid1
• Plasticizing2,3,4

Sigma Aldrich - 38479

General description
Visit our Sensor Applications portal to learn more.
Other Notes
Plasticizer used in nickel(II)-selective sensor with a dibenzocyclam-nickel ionophore PVC membrane.1
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH