(2S)-2-methylpentane-1,5-diol tert-butyl acetate

• ChemBase ID: 63712
• Molecular Formular: C12H26O4
• Molecular Mass: 234.33244
• Monoisotopic Mass: 234.18310931
• SMILES: [C@@H](C)(CO)CCCO.C(=O)(OC(C)(C)C)C
• Canonical SMILES: CC(=O)OC(C)(C)C.OCCC[C@@H](CO)C
• InChI: InChI=1S/C6H12O2.C6H14O2/c1-5(7)8-6(2,3)4;1-6(5-8)3-2-4-7/h1-4H3;6-8H,2-5H2,1H3/t;6-/m.0/s1
• InChIKey: TZGNHOYWWVAOQB-ZCMDIHMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-methylpentane-1,5-diol tert-butyl acetate
• IUPAC Traditional name: (2S)-2-methylpentane-1,5-diol tert-butyl acetate
• Synonyms: tert-Butyl acetate; (2S)-2-methylpentane-1,5-diol

Database IDs

• CAS Number: 162955-48-8
• MDL Number: MFCD03093945
• PubChem SID: 162029451
• PubChem CID: 66521687

CALCULATED PROPERTIES

• Acid pKa: 16.785667
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.1781848
• LogD (pH = 7.4): 0.17818482
• Log P: 0.17818482
• Molar Refractivity: 33.1362 cm^3
• Polarizability: 13.0251875 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%