2,2-dimethylpropyl 2,2-dimethylpropanoate

• ChemBase ID: 148943
• Molecular Formular: C10H20O2
• Molecular Mass: 172.2646
• Monoisotopic Mass: 172.14632988
• SMILES: CC(C)(C)COC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)OCC(C)(C)C
• InChI: InChI=1S/C10H20O2/c1-9(2,3)7-12-8(11)10(4,5)6/h7H2,1-6H3
• InChIKey: KEVRVUAKQLMNFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethylpropyl 2,2-dimethylpropanoate
• IUPAC Traditional name: 2,2-dimethylpropyl 2,2-dimethylpropanoate
• Synonyms: 2,2-Dimethylpropyl 2,2-dimethylpropionate; Neopentyl pivalate; 2,2-二甲丙基 2,2-二甲基丙酸酯; 新戊基新戊酸酯

Database IDs

• CAS Number: 5340-26-1
• MDL Number: MFCD00074945
• PubChem SID: 162243113
• PubChem CID: 219494

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3443887
• LogD (pH = 7.4): 3.3443887
• Log P: 3.3443887
• Molar Refractivity: 49.2575 cm^3
• Polarizability: 19.910816 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 165 °C(lit.)
• Density: 0.861 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.404(lit.)

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C10H20O2