{1,4-dioxaspiro[4.5]decan-8-yl}methanol

• ChemBase ID: 797990
• Molecular Formular: C9H16O3
• Molecular Mass: 172.22154
• Monoisotopic Mass: 172.10994437
• SMILES: C(O)C1CCC2(OCCO2)CC1
• Canonical SMILES: OCC1CCC2(CC1)OCCO2
• InChI: InChI=1S/C9H16O3/c10-7-8-1-3-9(4-2-8)11-5-6-12-9/h8,10H,1-7H2
• InChIKey: YXNMORHRGMYQKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1,4-dioxaspiro[4.5]decan-8-yl}methanol
• IUPAC Traditional name: 1,4-dioxaspiro[4.5]decan-8-ylmethanol
• Synonyms: (1,4-Dioxa-spiro[4.5]dec-8-yl)-methanol

Database IDs

• CAS Number: 17159-82-9

CALCULATED PROPERTIES

• Acid pKa: 17.642832
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.67662877
• LogD (pH = 7.4): 0.67662877
• Log P: 0.67662877
• Molar Refractivity: 44.8973 cm^3
• Polarizability: 17.882978 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%