3,5,5-trimethylhexyl acetate

• ChemBase ID: 111482
• Molecular Formular: C11H22O2
• Molecular Mass: 186.29118
• Monoisotopic Mass: 186.16197994
• SMILES: CC(CCOC(=O)C)CC(C)(C)C
• Canonical SMILES: CC(CC(C)(C)C)CCOC(=O)C
• InChI: InChI=1S/C11H22O2/c1-9(8-11(3,4)5)6-7-13-10(2)12/h9H,6-8H2,1-5H3
• InChIKey: DGKXDLCVQSQVBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5,5-trimethylhexyl acetate
• IUPAC Traditional name: 3,5,5-trimethylhexyl acetate
• Synonyms: 3,5,5-TRIMETHYLHEXYL ACETATE

Database IDs

• CAS Number: 58430-94-7
• PubChem SID: 162096779
• PubChem CID: 42745

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.00967
• LogD (pH = 7.4): 3.00967
• Log P: 3.00967
• Molar Refractivity: 54.0607 cm^3
• Polarizability: 21.753212 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05219441

MP Biomedicals Rare Chemical collection