1-(acetyloxy)nonan-3-yl acetate

• ChemBase ID: 111835
• Molecular Formular: C13H24O4
• Molecular Mass: 244.32726
• Monoisotopic Mass: 244.16745925
• SMILES: CCCCCCC(CCOC(=O)C)OC(=O)C
• Canonical SMILES: CCCCCCC(OC(=O)C)CCOC(=O)C
• InChI: InChI=1S/C13H24O4/c1-4-5-6-7-8-13(17-12(3)15)9-10-16-11(2)14/h13H,4-10H2,1-3H3
• InChIKey: XUVKIVFZTRZJRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(acetyloxy)nonan-3-yl acetate
• IUPAC Traditional name: 1-(acetyloxy)nonan-3-yl acetate
• Synonyms: 1,3-NONANE DIACETATE

Database IDs

• PubChem SID: 162106553
• PubChem CID: 112635

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4509037
• LogD (pH = 7.4): 2.4509037
• Log P: 2.4509037
• Molar Refractivity: 65.0688 cm^3
• Polarizability: 26.221226 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05221231

MP Biomedicals Rare Chemical collection