3-(benzoyloxy)-2,2,4-trimethylpentyl benzoate

• ChemBase ID: 149116
• Molecular Formular: C22H26O4
• Molecular Mass: 354.43944
• Monoisotopic Mass: 354.18310931
• SMILES: CC(C)C(C(C)(C)COC(=O)c1ccccc1)OC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)OCC(C(C(C)C)OC(=O)c1ccccc1)(C)C
• InChI: InChI=1S/C22H26O4/c1-16(2)19(26-21(24)18-13-9-6-10-14-18)22(3,4)15-25-20(23)17-11-7-5-8-12-17/h5-14,16,19H,15H2,1-4H3
• InChIKey: FTSXVYQZLNPTCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzoyloxy)-2,2,4-trimethylpentyl benzoate
• IUPAC Traditional name: 3-(benzoyloxy)-2,2,4-trimethylpentyl benzoate
• Synonyms: 2,2,4-Trimethyl-1,3-pentanediol dibenzoate; 2,2,4-三甲基-1,3-戊二醇二苯甲酸酯

Database IDs

• CAS Number: 68052-23-3
• EC Number: 268-316-3
• MDL Number: MFCD00274324
• PubChem SID: 24869422; 162243284
• PubChem CID: 107080

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.1176257
• LogD (pH = 7.4): 6.1176257
• Log P: 6.1176257
• Molar Refractivity: 101.2367 cm^3
• Polarizability: 39.811558 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 225-227 °C/55 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 1.075 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.532(lit.)

Safety Information

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

Product Information

• Linear Formula: (CH3)2CHCH(O2CC6H5)C(CH3)2CH2O2CC6H5

DETAILS

Sigma Aldrich - 458058

Application
Plasticizer
Packaging
1 L in poly bottle