1-[(2-butoxypropan-2-yl)oxy]butane

• ChemBase ID: 112201
• Molecular Formular: C11H24O2
• Molecular Mass: 188.30706
• Monoisotopic Mass: 188.17763001
• SMILES: CCCCOC(C)(C)OCCCC
• Canonical SMILES: CCCCOC(OCCCC)(C)C
• InChI: InChI=1S/C11H24O2/c1-5-7-9-12-11(3,4)13-10-8-6-2/h5-10H2,1-4H3
• InChIKey: CXBFTMAIVDLZLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-butoxypropan-2-yl)oxy]butane
• IUPAC Traditional name: 1-[(2-butoxypropan-2-yl)oxy]butane
• Synonyms: ACETONE di-n-BUTYLACETAL

Database IDs

• CAS Number: 141-72-0
• EC Number: 205-496-4
• PubChem SID: 162098225
• PubChem CID: 67335

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3130684
• LogD (pH = 7.4): 3.3130684
• Log P: 3.3130684
• Molar Refractivity: 56.4768 cm^3
• Polarizability: 22.374434 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05222898

MP Biomedicals Rare Chemical collection