bis[(2-ethylhexanoyl)oxy]cerio 2-ethylhexanoate

• ChemBase ID: 146479
• Molecular Formular: C24H45CeO6
• Molecular Mass: 569.7265
• Monoisotopic Mass: 569.22705216
• SMILES: CCCCC(CC)C(=O)O[Ce](OC(=O)C(CC)CCCC)OC(=O)C(CC)CCCC
• Canonical SMILES: CCCCC(C(=O)O[Ce](OC(=O)C(CCCC)CC)OC(=O)C(CCCC)CC)CC
• InChI: InChI=1S/3C8H16O2.Ce/c3*1-3-5-6-7(4-2)8(9)10;/h3*7H,3-6H2,1-2H3,(H,9,10);/q;;;+3/p-3
• InChIKey: GGVUYAXGAOIFIC-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: bis[(2-ethylhexanoyl)oxy]cerio 2-ethylhexanoate
• IUPAC Traditional name: bis[(2-ethylhexanoyl)oxy]cerio 2-ethylhexanoate
• Synonyms: Cerium(III) 2-ethylhexanoate; 2-乙基己酸铈(III)

Database IDs

• CAS Number: 56797-01-4
• EC Number: 260-386-3
• MDL Number: MFCD00014004
• PubChem SID: 24868192; 162240675
• PubChem CID: 71311217

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 8.1573
• LogD (pH = 7.4): 8.1573
• Log P: 8.1573
• Molar Refractivity: 117.9645 cm^3
• Polarizability: 52.929497 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: solid
• Melting Point: >300 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Linear Formula: [CH3(CH2)3CH(C2H5)CO2]3Ce

DETAILS

Sigma Aldrich - 445576

Packaging
25 g in poly bottle