3-oxaspiro[5.5]undecane-2,4-dione

• ChemBase ID: 110419
• Molecular Formular: C10H14O3
• Molecular Mass: 182.21636
• Monoisotopic Mass: 182.09429431
• SMILES: O=C1CC2(CCCCC2)CC(=O)O1
• Canonical SMILES: O=C1OC(=O)CC2(C1)CCCCC2
• InChI: InChI=1S/C10H14O3/c11-8-6-10(7-9(12)13-8)4-2-1-3-5-10/h1-7H2
• InChIKey: XNDSIASQMRYFSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxaspiro[5.5]undecane-2,4-dione
• IUPAC Traditional name: 3-oxaspiro[5.5]undecane-2,4-dione
• Synonyms: 3-oxaspiro[5.5]undecane-2,4-dione; CYCLOHEXANEDIACETIC ANHYDRIDE; 3-Oxaspiro[5,5]undecane-2,4-dione; 3-氧杂螺[5,5]十一烷-2,4-二酮

Database IDs

• CAS Number: 1010-26-0
• MDL Number: MFCD00040292
• PubChem SID: 24879348; 162095805
• PubChem CID: 2734289

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6373041
• LogD (pH = 7.4): 1.6373041
• Log P: 1.6373041
• Molar Refractivity: 45.9571 cm^3
• Polarizability: 18.563194 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67-70 °C(lit.)
• Hydrophobicity(logP): 1.678

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C10H14O3

DETAILS

MP Biomedicals - 05214931

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 553727

Packaging
25 g in glass bottle