3,5,5-trimethylhexyl 3,5,5-trimethylhexanoate

• ChemBase ID: 139233
• Molecular Formular: C18H36O2
• Molecular Mass: 284.47724
• Monoisotopic Mass: 284.27153039
• SMILES: CC(CCOC(=O)CC(C)CC(C)(C)C)CC(C)(C)C
• Canonical SMILES: O=C(CC(CC(C)(C)C)C)OCCC(CC(C)(C)C)C
• InChI: InChI=1S/C18H36O2/c1-14(12-17(3,4)5)9-10-20-16(19)11-15(2)13-18(6,7)8/h14-15H,9-13H2,1-8H3
• InChIKey: UIVPNOBLHXUKDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5,5-trimethylhexyl 3,5,5-trimethylhexanoate
• IUPAC Traditional name: 3,5,5-trimethylhexyl 3,5,5-trimethylhexanoate
• Synonyms: 3,5,5-Trimethylhexyl 3,5,5-trimethylcaproat; 3,5,5-Trimethylhexyl 3,5,5-trimethylhexanoate; 3,5,5-三甲基己酸-3,5,5-三甲基己酯

Database IDs

• CAS Number: 59219-71-5
• EC Number: 261-665-2
• MDL Number: MFCD03791105
• Beilstein Number: 1785018
• PubChem SID: 162233481; 24887965
• PubChem CID: 100986

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.9179974
• LogD (pH = 7.4): 5.9179974
• Log P: 5.9179974
• Molar Refractivity: 86.0629 cm^3
• Polarizability: 34.66299 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Density: 0.856 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.437
• Transition Temperature: solidification point ≤-15 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥70% (GC)
• Grade: technical
• Acid Value: ≤1.0
• Iodine Value: ≤1.0
• Saponification Value: 185-200
• Linear Formula: (CH3)3CCH2CH(CH3)CH2COOCH2CH2CH(CH)3CH2C(CH3)3