triethyl phosphate

• ChemBase ID: 3035
• Molecular Formular: C6H15O4P
• Molecular Mass: 182.154661
• Monoisotopic Mass: 182.07079559
• SMILES: P(=O)(OCC)(OCC)OCC
• Canonical SMILES: CCOP(=O)(OCC)OCC
• InChI: InChI=1S/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3
• InChIKey: DQWPFSLDHJDLRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: triethyl phosphate
• IUPAC Traditional name: triethyl phosphate
• Synonyms: Triethyl Phosphate; TEP; Phosphoric acid triethyl ester; Triethyl phosphate; Ethyl phosphate; Triethylphosphate; Tris(ethyl) phosphate; Triethoxyphosphine oxide; 磷酸乙酯; 磷酸三乙酯

Database IDs

• CAS Number: 78-40-0
• EC Number: 201-114-5
• MDL Number: MFCD00009077
• Beilstein Number: 1705772
• Merck Index: 149674
• PubChem SID: 24878353; 24889379; 160966482; 46508829
• PubChem CID: 6535
• CHEBI ID: 45927
• Chemspider ID: 6287
• DrugBank ID: DB03347
• Wikipedia Title: Triethyl_phosphate

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1842022
• LogD (pH = 7.4): 1.1842022
• Log P: 1.1842022
• Molar Refractivity: 42.3446 cm^3
• Polarizability: 17.253616 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.71
• LOG S: -1.06
• Solubility (Water): 1.59e+01 g/l

PROPERTIES

Physical Property

• Solubility: Miscible in water
• Apperance: Liquid
• Melting Point: -56°C; -56.5°C
• Boiling Point: 215 °C(lit.); 215°C; 215°C
• Flash Point: 107 °C; 115°C(240°F); 130 °C; 266 °F
• Auto Ignition Point: 845 °F
• Density: 1.06 g/ml; 1.072; 1.072 g/cm^3; 1.072 g/mL at 25 °C(lit.)
• Refractive Index: 1.4050; n20/D 1.403(lit.); n20/D 1.407
• Vapor Pressure: 1 mmHg ( 40 °C)
• Vapor Density: 6.28 (vs air)

Safety Information

• RTECS: TC7900000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22; R:22
• Safety Statements: 25; S:25
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• NFPA704:
  

  1

  2

  0
• Explode Limits: 10 %
• GHS Hazard statements: H302
• GHS Precautionary statements: P264-P270-P301+P312-P330-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥98.0% (GC); ≥99%; ≥99.8%; 95+%; 98+%; 99%; 99+%
• Grade: purum; ReagentPlus®
• Linear Formula: (C2H5O)3PO

DETAILS

MP Biomedicals - 05225258

MP Biomedicals Rare Chemical collection

DrugBank - DB03347

Drug information: experimental

Sigma Aldrich - 538728

Packaging
1, 4 L in poly bottle
100 mL in poly bottle
20 L in steel drum
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 538728.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.