[(2-ethylhexanoyl)oxy]calcio 2-ethylhexanoate

• ChemBase ID: 149292
• Molecular Formular: C16H30CaO4
• Molecular Mass: 326.485
• Monoisotopic Mass: 326.17700042
• SMILES: CCCCC(CC)C(=O)O[Ca]OC(=O)C(CC)CCCC
• Canonical SMILES: CCCCC(C(=O)O[Ca]OC(=O)C(CCCC)CC)CC
• InChI: InChI=1S/2C8H16O2.Ca/c2*1-3-5-6-7(4-2)8(9)10;/h2*7H,3-6H2,1-2H3,(H,9,10);/q;;+2/p-2
• InChIKey: LTPCXXMGKDQPAO-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-ethylhexanoyl)oxy]calcio 2-ethylhexanoate
• IUPAC Traditional name: [(2-ethylhexanoyl)oxy]calcio 2-ethylhexanoate
• Synonyms: Calcium 2-ethylhexanoate; 2-乙基己酸钙

Database IDs

• CAS Number: 136-51-6
• EC Number: 205-249-0
• MDL Number: MFCD00014001
• PubChem SID: 162243460; 24862344
• PubChem CID: 3556121

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.9382
• LogD (pH = 7.4): 4.9382
• Log P: 4.9382
• Molar Refractivity: 78.643 cm^3
• Polarizability: 34.360554 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: [CH3(CH2)3CH(C2H5)CO2]2Ca

DETAILS

Sigma Aldrich - 362964

Packaging
25 g in glass bottle