3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-one

• ChemBase ID: 144915
• Molecular Formular: C11H18O3
• Molecular Mass: 198.25882
• Monoisotopic Mass: 198.12559444
• SMILES: CC1(COC2(CCC(=O)CC2)OC1)C
• Canonical SMILES: O=C1CCC2(CC1)OCC(CO2)(C)C
• InChI: InChI=1S/C11H18O3/c1-10(2)7-13-11(14-8-10)5-3-9(12)4-6-11/h3-8H2,1-2H3
• InChIKey: COKVDTKAWIFNTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-one
• IUPAC Traditional name: 3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-one
• Synonyms: 3,3-Dimethyl-1,5-dioxaspiro[5.5]undecan-9-one; 1,4-Cyclohexanedione mono(2,2-dimethyltrimethylene ketal); 1,4-Cyclohexanedione Mono(2,2-dimethyltrimethylene Ketal); 3,3-Dimethyl-1,5-dioxaspiro[5.5]undecan-9-one; 1,4-Cyclohexanedione mono-2,2-dimethyltrimethylene ketal; 3,3-二甲基-1,5-二氧杂螺[5.5]十一烷-9-酮; 1,4-环己二酮单-2,2-二甲基三亚甲基缩酮; 1,4-环己二酮单-2

Database IDs

• CAS Number: 69225-59-8
• EC Number: 273-918-4
• MDL Number: MFCD00006652
• Beilstein Number: 3541930
• PubChem SID: 162239127; 24852904
• PubChem CID: 587968

CALCULATED PROPERTIES

• Acid pKa: 17.16275
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6007518
• LogD (pH = 7.4): 1.6007518
• Log P: 1.6007518
• Molar Refractivity: 52.7631 cm^3
• Polarizability: 21.007477 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Dichloromethane; Ethyl Acetate; Methanol,
• Apperance: White Solid
• Melting Point: 45-50 °C(lit.); 46-50°C
• Flash Point: 113 °C; 235.4 °F

Safety Information

• German water hazard class: 3
• Risk Statements: 52/53
• Safety Statements: 61
• TSCA Listed: 否
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%
• Empirical Formula (Hill Notation): C11H18O3

DETAILS

Sigma Aldrich - 215570

Packaging
10 g in glass bottle

Toronto Research Chemicals - C987895

Reagent used in the preparation of carbazole derivatives

REFERENCES

• Dong, Y., et al.: J. Med. Chem., 48, 4953 (2005)
• Useful monoprotected form of the dione which has been used in the total synthesis of dolastane-type diterpenoids: Can. J. Chem., 70, 1204 (1992).