3-methyloxolan-3-ol

• ChemBase ID: 236855
• Molecular Formular: C5H10O2
• Molecular Mass: 102.1317
• Monoisotopic Mass: 102.06807956
• SMILES: C1(CCOC1)(O)C
• Canonical SMILES: CC1(O)COCC1
• InChI: InChI=1S/C5H10O2/c1-5(6)2-3-7-4-5/h6H,2-4H2,1H3
• InChIKey: OLCMEOZFMPJHCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyloxolan-3-ol
• IUPAC Traditional name: 3-methyloxolan-3-ol
• Synonyms: 3-methyloxolan-3-ol

Database IDs

• MDL Number: MFCD18332778
• PubChem SID: 164292765
• PubChem CID: 9793710

CALCULATED PROPERTIES

• Acid pKa: 14.213151
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.33677405
• LogD (pH = 7.4): -0.3367741
• Log P: -0.33677405
• Molar Refractivity: 26.5096 cm^3
• Polarizability: 10.544464 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.262

Product Information

• Purity: 95%