8-oxaspiro[4.5]decane-7,9-dione

• ChemBase ID: 108273
• Molecular Formular: C9H12O3
• Molecular Mass: 168.18978
• Monoisotopic Mass: 168.07864424
• SMILES: O=C1CC2(CCCC2)CC(=O)O1
• Canonical SMILES: O=C1OC(=O)CC2(C1)CCCC2
• InChI: InChI=1S/C9H12O3/c10-7-5-9(3-1-2-4-9)6-8(11)12-7/h1-6H2
• InChIKey: GFWLMILMVMCJDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-oxaspiro[4.5]decane-7,9-dione
• IUPAC Traditional name: 8-oxaspiro[4.5]decane-7,9-dione
• Synonyms: β,β-TETRAMETHYLENEGLUTARIC ANHYDRIDE; 1,1-Cyclopentanediacetic anhydride; 8-Oxaspiro[4.5]decane-7,9-dione; 3,3-Tetramethyleneglutaric anhydride; 8-oxaspiro[4.5]decane-7,9-dione; 1,1-环戊烷二乙酸酐; 8-氧杂螺[4.5]癸烷-7,9-二酮; 3,3-四亚甲基戊二酸酐

Database IDs

• CAS Number: 5662-95-3
• EC Number: 227-116-6
• MDL Number: MFCD00006678
• Beilstein Number: 383703
• PubChem SID: 162090141; 24900021
• PubChem CID: 79743

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1927353
• LogD (pH = 7.4): 1.1927353
• Log P: 1.1927353
• Molar Refractivity: 41.3561 cm^3
• Polarizability: 16.734009 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C; 64-66 °C(lit.)
• Boiling Point: 186 °C/15 mmHg(lit.)
• Hydrophobicity(logP): 1.119

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C9H12O3

DETAILS

MP Biomedicals - 05206753

MP Biomedicals Rare Chemical collection

Sigma Aldrich - T21954

Packaging
5 g in glass bottle