[(tert-butoxy)methyl]cyclopropane

• ChemBase ID: 251300
• Molecular Formular: C8H16O
• Molecular Mass: 128.21204
• Monoisotopic Mass: 128.12011513
• SMILES: C1(CC1)COC(C)(C)C
• Canonical SMILES: CC(OCC1CC1)(C)C
• InChI: InChI=1S/C8H16O/c1-8(2,3)9-6-7-4-5-7/h7H,4-6H2,1-3H3
• InChIKey: PGTIPHYWXVHGFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(tert-butoxy)methyl]cyclopropane
• IUPAC Traditional name: (tert-butoxymethyl)cyclopropane
• Synonyms: [(tert-butoxy)methyl]cyclopropane

Database IDs

• MDL Number: MFCD14705550
• PubChem SID: 164307210
• PubChem CID: 21061573

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9590863
• LogD (pH = 7.4): 1.9590863
• Log P: 1.9590863
• Molar Refractivity: 38.7601 cm^3
• Polarizability: 15.430864 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.022

Product Information

• Purity: 95%