[(4-cyclohexylbutanoyl)oxy]calcio 4-cyclohexylbutanoate

• ChemBase ID: 111676
• Molecular Formular: C20H34CaO4
• Molecular Mass: 378.55956
• Monoisotopic Mass: 378.20830055
• SMILES: O=C(CCCC1CCCCC1)O[Ca]OC(=O)CCCC1CCCCC1
• Canonical SMILES: O=C(O[Ca]OC(=O)CCCC1CCCCC1)CCCC1CCCCC1
• InChI: InChI=1S/2C10H18O2.Ca/c2*11-10(12)8-4-7-9-5-2-1-3-6-9;/h2*9H,1-8H2,(H,11,12);/q;;+2/p-2
• InChIKey: HJZOVZBKGRJCRX-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-cyclohexylbutanoyl)oxy]calcio 4-cyclohexylbutanoate
• IUPAC Traditional name: [(4-cyclohexylbutanoyl)oxy]calcio 4-cyclohexylbutanoate
• Synonyms: CALCIUM CYCLOHEXANEBUTYRATE STANDARD; Calcium cyclohexanebutyrate; 环己丁酸钙

Database IDs

• CAS Number: 110861-66-0
• MDL Number: MFCD00050724
• PubChem SID: 24853677; 162098117
• PubChem CID: 3350712

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.0516
• LogD (pH = 7.4): 5.0516
• Log P: 5.0516
• Molar Refractivity: 93.3908 cm^3
• Polarizability: 40.2609 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 260 °C (dec.)(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Linear Formula: [C6H11(CH2)3CO2]2Ca

DETAILS

Sigma Aldrich - 228141

Application
Calcium standard salt for organic systems. Lot specific assay on label.
Packaging
1, 5 g in glass bottle