ethyl 2,4,6-tris(propan-2-yl)benzoate

• ChemBase ID: 295015
• Molecular Formular: C18H28O2
• Molecular Mass: 276.41372
• Monoisotopic Mass: 276.20893014
• SMILES: CCOC(=O)c1c(cc(cc1C(C)C)C(C)C)C(C)C
• Canonical SMILES: CCOC(=O)c1c(cc(cc1C(C)C)C(C)C)C(C)C
• InChI: InChI=1S/C18H28O2/c1-8-20-18(19)17-15(12(4)5)9-14(11(2)3)10-16(17)13(6)7/h9-13H,8H2,1-7H3
• InChIKey: SNMLXTDVQDHSKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,4,6-tris(propan-2-yl)benzoate
• IUPAC Traditional name: ethyl 2,4,6-triisopropylbenzoate
• Synonyms: 2,4,6-Triisopropylbenzoic acid ethyl ester; Ethyl 2,4,6-triisopropylbenzoate; 2,4,6-三异丙基苯甲酸乙酯

Database IDs

• CAS Number: 63846-76-4
• MDL Number: MFCD03788745
• Beilstein Number: 278852
• PubChem SID: 180680546
• PubChem CID: 7015413

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.068558
• LogD (pH = 7.4): 6.068558
• Log P: 6.068558
• Molar Refractivity: 85.4043 cm^3
• Polarizability: 32.945023 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Refractive Index: 1.4900

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 99%