3,3-dimethyloxane-2,6-dione

• ChemBase ID: 109574
• Molecular Formular: C7H10O3
• Molecular Mass: 142.1525
• Monoisotopic Mass: 142.06299418
• SMILES: CC1(C)CCC(=O)OC1=O
• Canonical SMILES: O=C1OC(=O)CCC1(C)C
• InChI: InChI=1S/C7H10O3/c1-7(2)4-3-5(8)10-6(7)9/h3-4H2,1-2H3
• InChIKey: PAVNZLVXYJDFNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyloxane-2,6-dione
• IUPAC Traditional name: 3,3-dimethyloxane-2,6-dione
• Synonyms: α,α-DIMETHYLGLUTARIC ANHYDRIDE; 3,3-Dimethyldihydro-2H-pyran-2,6(3H)-dione; 2,2-Dimethylglutaric anhydride; 2,2-二甲基戊酸酐; 2,2-二甲基戊二酸酐

Database IDs

• CAS Number: 2938-48-9
• EC Number: 220-922-9
• MDL Number: MFCD00006682
• Beilstein Number: 117056
• PubChem SID: 162095330; 24893489
• PubChem CID: 76247

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2792583
• LogD (pH = 7.4): 1.2792583
• Log P: 1.2792583
• Molar Refractivity: 34.0081 cm^3
• Polarizability: 13.792176 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34-38 °C(lit.); 35-38°C
• Boiling Point: 175-180 °C/60 mmHg(lit.); 270°C
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 96%; 98%
• Empirical Formula (Hill Notation): C7H10O3

DETAILS

MP Biomedicals - 05211636

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D159603

Packaging
5 g in glass bottle