bis(2-ethylhexyl) phosphonate

• ChemBase ID: 107023
• Molecular Formular: C16H35O3P
• Molecular Mass: 306.421061
• Monoisotopic Mass: 306.23238161
• SMILES: CCCCC(CC)COP(=O)OCC(CC)CCCC
• Canonical SMILES: CCCCC(COP(=O)OCC(CCCC)CC)CC
• InChI: InChI=1S/C16H35O3P/c1-5-9-11-15(7-3)13-18-20(17)19-14-16(8-4)12-10-6-2/h15-16,20H,5-14H2,1-4H3
• InChIKey: HZIUHEQKVCPTAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2-ethylhexyl) phosphonate
• IUPAC Traditional name: bis(2-ethylhexyl) phosphonate
• Synonyms: bis(2-ETHYLHEXYL)HYDROGEN PHOSPHITE; Bis(2-ethylhexyl) phosphite; 双(2-乙基己基)亚磷酸酯

Database IDs

• CAS Number: 3658-48-8
• EC Number: 222-904-6
• MDL Number: MFCD00009490
• PubChem SID: 162093149; 24854964
• PubChem CID: 6327514

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.6042
• LogD (pH = 7.4): 5.6042
• Log P: 5.6042
• Molar Refractivity: 85.8331 cm^3
• Polarizability: 34.858356 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 113 °C; 235.4 °F
• Density: 0.916 g/ml; 0.916 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.442(lit.)

Safety Information

• RTECS: SZ6840000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 96%
• Linear Formula: [CH3(CH2)3CH(C2H5)CH2O]2P(O)H

DETAILS

Sigma Aldrich - 248959

Packaging
100 g in glass bottle