1,6-dioxaspiro[4.4]nonane-2,7-dione

• ChemBase ID: 151510
• Molecular Formular: C7H8O4
• Molecular Mass: 156.13602
• Monoisotopic Mass: 156.04225874
• SMILES: C1CC2(CCC(=O)O2)OC1=O
• Canonical SMILES: O=C1CCC2(O1)CCC(=O)O2
• InChI: InChI=1S/C7H8O4/c8-5-1-3-7(10-5)4-2-6(9)11-7/h1-4H2
• InChIKey: VTQYOGUFKHVWOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,6-dioxaspiro[4.4]nonane-2,7-dione
• IUPAC Traditional name: 1,6-dioxaspiro[4.4]nonane-2,7-dione
• Synonyms: 4,4-Dihydroxypimelic acid dilactone; Spirodilactone; 1,6-Dioxaspiro[4.4]nonane-2,7-dione; 4,4-二羟基庚二酸双内酯; 螺环双内酯; 1,6-二氧杂螺[4.4]壬烷-2,7-二酮

Database IDs

• CAS Number: 3505-67-7
• EC Number: 222-499-6
• MDL Number: MFCD00005531
• Beilstein Number: 128330
• PubChem SID: 162245663; 24856445; 24866631
• PubChem CID: 77041

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.23035978
• LogD (pH = 7.4): 0.23035978
• Log P: 0.23035978
• Molar Refractivity: 33.7132 cm^3
• Polarizability: 13.849878 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69-71 °C; 69-71 °C(lit.)

Safety Information

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

Product Information

• Purity: ≥96.0% (GC); 98%
• Grade: purum
• Empirical Formula (Hill Notation): C7H8O4

DETAILS

Sigma Aldrich - 271977

Packaging
5 g in glass bottle

Sigma Aldrich - 42539

Other Notes
Building block; versatile derivative of 4-oxopimelate which can be monofunctionalized1,2