3-hydroxy-2,2,4-trimethylpentyl 2-methylpropanoate

• ChemBase ID: 303500
• Molecular Formular: C12H24O3
• Molecular Mass: 216.31716
• Monoisotopic Mass: 216.17254463
• SMILES: CC(C)C(C(C)(C)COC(=O)C(C)C)O
• Canonical SMILES: CC(C(=O)OCC(C(C(C)C)O)(C)C)C
• InChI: InChI=1S/C12H24O3/c1-8(2)10(13)12(5,6)7-15-11(14)9(3)4/h8-10,13H,7H2,1-6H3
• InChIKey: DAFHKNAQFPVRKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-2,2,4-trimethylpentyl 2-methylpropanoate
• IUPAC Traditional name: texanol
• Synonyms: 2,2,4-Trimethyl-1,3-pentanediol 1-monoisobutyrate; 2,2,4-三甲基-1,3-戊烷二醇 1-一异丁酸盐

Database IDs

• CAS Number: 25265-77-4
• EC Number: 246-771-9
• MDL Number: MFCD00148967

CALCULATED PROPERTIES

• Acid pKa: 14.4508295
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8116736
• LogD (pH = 7.4): 2.8116736
• Log P: 2.8116736
• Molar Refractivity: 59.9456 cm^3
• Polarizability: 24.21727 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid
• Melting Point: -50°C
• Boiling Point: 254-261°C
• Density: 0.950
• Refractive Index: 1.4420

Safety Information

• RTECS: UF6000000
• TSCA Listed: 是
• GHS Hazard statements: H303
• GHS Precautionary statements: P312