3,7-dimethyloctan-3-yl acetate

• ChemBase ID: 112752
• Molecular Formular: C12H24O2
• Molecular Mass: 200.31776
• Monoisotopic Mass: 200.17763001
• SMILES: CCC(C)(CCCC(C)C)OC(=O)C
• Canonical SMILES: CCC(OC(=O)C)(CCCC(C)C)C
• InChI: InChI=1S/C12H24O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h10H,6-9H2,1-5H3
• InChIKey: RBKRCARRXLFUGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-dimethyloctan-3-yl acetate
• IUPAC Traditional name: 3,7-dimethyloctan-3-yl acetate
• Synonyms: TETRAHYDROLINALYL ACETATE

Database IDs

• CAS Number: 20780-48-7
• PubChem SID: 162097876
• PubChem CID: 89385

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.642278
• LogD (pH = 7.4): 3.642278
• Log P: 3.642278
• Molar Refractivity: 58.618 cm^3
• Polarizability: 23.596272 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05225643

MP Biomedicals Rare Chemical collection