3-{[bis(2-ethylhexyl)phosphoryl]methyl}heptane

• ChemBase ID: 157259
• Molecular Formular: C24H51OP
• Molecular Mass: 386.634901
• Monoisotopic Mass: 386.36775288
• SMILES: CCCCC(CC)CP(=O)(CC(CC)CCCC)CC(CC)CCCC
• Canonical SMILES: CCCCC(CP(=O)(CC(CCCC)CC)CC(CCCC)CC)CC
• InChI: InChI=1S/C24H51OP/c1-7-13-16-22(10-4)19-26(25,20-23(11-5)17-14-8-2)21-24(12-6)18-15-9-3/h22-24H,7-21H2,1-6H3
• InChIKey: RKJGHINMWRVRJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[bis(2-ethylhexyl)phosphoryl]methyl}heptane
• IUPAC Traditional name: 3-{[bis(2-ethylhexyl)phosphoryl]methyl}heptane
• Synonyms: 3-[Bis(2-ethylhexyl)phosphorylmethyl]heptane; Tris(2-ethylhexyl)phosphine oxide; 3-[双(2-乙基己基)磷酰基甲基]庚烷; 三(2-乙基己基)氧化膦

Database IDs

• CAS Number: 2785-32-2
• MDL Number: MFCD00368279
• Beilstein Number: 2332446
• PubChem SID: 162251396
• PubChem CID: 237884

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.1706705
• LogD (pH = 7.4): 7.1706705
• Log P: 7.1706705
• Molar Refractivity: 120.675 cm^3
• Polarizability: 48.261536 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Refractive Index: n20/D 1.467

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0%; ≥95.0% (GC)
• Grade: Selectophore™
• Empirical Formula (Hill Notation): C24H51OP

DETAILS

Sigma Aldrich - 77965

Application
Solvent mediator for serotonin selective electrodes
General description
Visit our Sensor Applications portal to learn more.
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH