[4-(hydroxymethyl)oxan-4-yl]methanol

• ChemBase ID: 116903
• Molecular Formular: C7H14O3
• Molecular Mass: 146.18426
• Monoisotopic Mass: 146.09429431
• SMILES: C1(CO)(CO)CCOCC1
• Canonical SMILES: OCC1(CO)CCOCC1
• InChI: InChI=1S/C7H14O3/c8-5-7(6-9)1-3-10-4-2-7/h8-9H,1-6H2
• InChIKey: NKSPVEFJJKKISK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(hydroxymethyl)oxan-4-yl]methanol
• IUPAC Traditional name: [4-(hydroxymethyl)oxan-4-yl]methanol
• Synonyms: tetrahydro-2H-pyran-4,4-diyldimethanol

Database IDs

• MDL Number: MFCD16653124
• PubChem SID: 162101764
• PubChem CID: 19858285

CALCULATED PROPERTIES

• Acid pKa: 14.731294
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.99956053
• LogD (pH = 7.4): -0.99956053
• Log P: -0.99956053
• Molar Refractivity: 37.7276 cm^3
• Polarizability: 14.867777 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.475

Product Information

• Purity: 95+%