1-(furan-2-yl)-2,2-dimethylpropane-1,3-diol

• ChemBase ID: 44775
• Molecular Formular: C9H14O3
• Molecular Mass: 170.20566
• Monoisotopic Mass: 170.09429431
• SMILES: c1(C(C(CO)(C)C)O)occc1
• Canonical SMILES: OCC(C(c1ccco1)O)(C)C
• InChI: InChI=1S/C9H14O3/c1-9(2,6-10)8(11)7-4-3-5-12-7/h3-5,8,10-11H,6H2,1-2H3
• InChIKey: JIUBMXRFHNWVNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-yl)-2,2-dimethylpropane-1,3-diol
• IUPAC Traditional name: 1-(furan-2-yl)-2,2-dimethylpropane-1,3-diol
• Synonyms: 2,2-Dimethyl-1-(fur-2-yl)propane-1,3-diol; 1,3-Dihydroxy-2,2-dimethyl-1-(fur-2-yl)propane; 2-(1,3-Dihydroxy-2,2-dimethylprop-1-yl)furan; 1-(2-Furyl)-2,2-dimethyl-1,3-propanediol

Database IDs

• CAS Number: 4946-64-9
• MDL Number: MFCD00720174
• PubChem SID: 162049538
• PubChem CID: 11309776

CALCULATED PROPERTIES

• Acid pKa: 12.976927
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.6674426
• LogD (pH = 7.4): 0.6674415
• Log P: 0.6674426
• Molar Refractivity: 44.852 cm^3
• Polarizability: 17.656002 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%