tris(2-butoxyethyl) phosphate

• ChemBase ID: 110835
• Molecular Formular: C18H39O7P
• Molecular Mass: 398.471821
• Monoisotopic Mass: 398.24334022
• SMILES: CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC
• Canonical SMILES: CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC
• InChI: InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3
• InChIKey: WTLBZVNBAKMVDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tris(2-butoxyethyl) phosphate
• IUPAC Traditional name: tris(2-butoxyethyl) phosphate
• Synonyms: Tris(2-butoxyethyl) phosphate; TRI(BUTOXYETHYL)PHOSPHATE; 磷酸三(2-丁氧基乙基)酯

Database IDs

• CAS Number: 78-51-3
• EC Number: 201-122-9
• MDL Number: MFCD00009456
• PubChem SID: 162096481; 24847969
• PubChem CID: 6540

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9445488
• LogD (pH = 7.4): 3.9445488
• Log P: 3.9445488
• Molar Refractivity: 102.8501 cm^3
• Polarizability: 41.388626 Å^3
• Polar Surface Area: 72.45 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 215-228 °C/4 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 1.006 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.438(lit.)
• Vapor Pressure: 0.03 mmHg ( 150 °C)
• Vapor Density: 13.7 (vs air)

Safety Information

• RTECS: KJ9800000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 94%
• Linear Formula: [CH3(CH2)3OCH2CH2O]3P(O)

DETAILS

MP Biomedicals - 05216521

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 130591

Packaging
100 g in poly bottle