pentabutoxytantalum

• ChemBase ID: 146212
• Molecular Formular: C20H45O5Ta
• Molecular Mass: 546.5162
• Monoisotopic Mass: 546.27469454
• SMILES: CCCCO[Ta](OCCCC)(OCCCC)(OCCCC)OCCCC
• Canonical SMILES: CCCCO[Ta](OCCCC)(OCCCC)(OCCCC)OCCCC
• InChI: InChI=1S/5C4H9O.Ta/c5*1-2-3-4-5;/h5*2-4H2,1H3;/q5*-1;+5
• InChIKey: QORWLRPWMJEJKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentabutoxytantalum
• IUPAC Traditional name: pentabutoxytantalum
• Synonyms: Tantalum(V) butoxide; 丁醇钽(V)

Database IDs

• CAS Number: 51094-78-1
• EC Number: 256-962-9
• MDL Number: MFCD00078035
• PubChem SID: 24863955; 162240411
• PubChem CID: 2734140

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 6.9955
• LogD (pH = 7.4): 6.9955
• Log P: 6.9955
• Molar Refractivity: 104.6025 cm^3
• Polarizability: 48.522957 Å^3
• Polar Surface Area: 46.15 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 104 °F; 40 °C
• Density: 1.31 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.483(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37/38
• Safety Statements: 16-26-36
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 99.99% trace metals basis
• Linear Formula: Ta(OCH2CH2CH2CH3)5

DETAILS

Sigma Aldrich - 383333

Packaging
10 g in glass bottle