[(2-ethylhexanoyl)oxy](hydroxy)alumanyl 2-ethylhexanoate

• ChemBase ID: 109283
• Molecular Formular: C16H31AlO5
• Molecular Mass: 330.395878
• Monoisotopic Mass: 330.19868772
• SMILES: CCCCC(CC)C(=O)O[Al](O)OC(=O)C(CC)CCCC
• Canonical SMILES: CCCCC(C(=O)O[Al](OC(=O)C(CCCC)CC)O)CC
• InChI: InChI=1S/2C8H16O2.Al.H2O/c2*1-3-5-6-7(4-2)8(9)10;;/h2*7H,3-6H2,1-2H3,(H,9,10);;1H2/q;;+3;/p-3
• InChIKey: ITXFWNWNWXSDBB-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-ethylhexanoyl)oxy](hydroxy)alumanyl 2-ethylhexanoate
• IUPAC Traditional name: [(2-ethylhexanoyl)oxy](hydroxy)alumanyl 2-ethylhexanoate
• Synonyms: ALUMINUM CAPRYLATE

Database IDs

• CAS Number: 30745-55-2
• EC Number: 250-322-2
• PubChem SID: 162094931
• PubChem CID: 16684284

CALCULATED PROPERTIES

• Acid pKa: 13.575832
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.152
• LogD (pH = 7.4): 5.1519995
• Log P: 5.152
• Molar Refractivity: 81.2076 cm^3
• Polarizability: 34.886555 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Density: 1.03 g/ml

DETAILS

MP Biomedicals - 05210456

MP Biomedicals Rare Chemical collection