2-(octanoyloxy)ethyl octanoate

• ChemBase ID: 134311
• Molecular Formular: C18H34O4
• Molecular Mass: 314.46016
• Monoisotopic Mass: 314.24570957
• SMILES: CCCCCCCC(=O)OCCOC(=O)CCCCCCC
• Canonical SMILES: CCCCCCCC(=O)OCCOC(=O)CCCCCCC
• InChI: InChI=1S/C18H34O4/c1-3-5-7-9-11-13-17(19)21-15-16-22-18(20)14-12-10-8-6-4-2/h3-16H2,1-2H3
• InChIKey: HTNFLUQQANUSLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(octanoyloxy)ethyl octanoate
• IUPAC Traditional name: 2-(octanoyloxy)ethyl octanoate
• Synonyms: Ethylene glycol dioctanoate; 1,2-Dioctanoylethylene glycol

Database IDs

• CAS Number: 627-86-1
• MDL Number: MFCD00058489
• PubChem SID: 162228588; 24894237
• PubChem CID: 3093

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.52033
• LogD (pH = 7.4): 5.52033
• Log P: 5.52033
• Molar Refractivity: 88.1204 cm^3
• Polarizability: 35.41162 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Purity: ~99%

DETAILS

Sigma Aldrich - D8907

Biochem/physiol Actions
Potent inhibitor of sn-1,2-diacylglycerol phosphorylation in vitro.