7-methyl-1,4-dioxaspiro[4.5]decan-8-one

• ChemBase ID: 291645
• Molecular Formular: C9H14O3
• Molecular Mass: 170.20566
• Monoisotopic Mass: 170.09429431
• SMILES: O=C1CCC2(CC1C)OCCO2
• Canonical SMILES: O=C1CCC2(CC1C)OCCO2
• InChI: InChI=1S/C9H14O3/c1-7-6-9(3-2-8(7)10)11-4-5-12-9/h7H,2-6H2,1H3
• InChIKey: AFCOTJOAYFEMMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-1,4-dioxaspiro[4.5]decan-8-one
• IUPAC Traditional name: 7-methyl-1,4-dioxaspiro[4.5]decan-8-one
• Synonyms: 7-Methyl-1,4-dioxaspiro[4.5]decan-8-one

Database IDs

• CAS Number: 702-69-2
• MDL Number: MFCD13189957
• PubChem SID: 180677176
• PubChem CID: 270628

CALCULATED PROPERTIES

• Acid pKa: 17.238262
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1121031
• LogD (pH = 7.4): 1.1121031
• Log P: 1.1121031
• Molar Refractivity: 43.7129 cm^3
• Polarizability: 17.342642 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%