{6-[(benzyloxy)methyl]-1,4-dioxan-2-yl}methanol

• ChemBase ID: 176603
• Molecular Formular: C13H18O4
• Molecular Mass: 238.27962
• Monoisotopic Mass: 238.12050906
• SMILES: c1cccc(c1)COCC1COCC(O1)CO
• Canonical SMILES: OCC1COCC(O1)COCc1ccccc1
• InChI: InChI=1S/C13H18O4/c14-6-12-8-16-10-13(17-12)9-15-7-11-4-2-1-3-5-11/h1-5,12-14H,6-10H2
• InChIKey: KODWKCTWEHBMQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {6-[(benzyloxy)methyl]-1,4-dioxan-2-yl}methanol
• IUPAC Traditional name: {6-[(benzyloxy)methyl]-1,4-dioxan-2-yl}methanol
• Synonyms: 6-[(Phenylmethoxy)methyl]-1,4-dioxane-2-methanol

Database IDs

• CAS Number: 79494-95-4
• PubChem SID: 164232513
• PubChem CID: 54004886

CALCULATED PROPERTIES

• Acid pKa: 14.602048
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0129787
• LogD (pH = 7.4): 1.0129787
• Log P: 1.0129787
• Molar Refractivity: 63.3758 cm^3
• Polarizability: 25.19491 Å^3
• Polar Surface Area: 47.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Light Yellow Oil