4,4-dimethyloxane-2,6-dione

• ChemBase ID: 110594
• Molecular Formular: C7H10O3
• Molecular Mass: 142.1525
• Monoisotopic Mass: 142.06299418
• SMILES: CC1(C)CC(=O)OC(=O)C1
• Canonical SMILES: O=C1OC(=O)CC(C1)(C)C
• InChI: InChI=1S/C7H10O3/c1-7(2)3-5(8)10-6(9)4-7/h3-4H2,1-2H3
• InChIKey: HIJQFTSZBHDYKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-dimethyloxane-2,6-dione
• IUPAC Traditional name: 4,4-dimethyloxane-2,6-dione
• Synonyms: 3,3-Dimethylglutaric anhydride; 3,3-Dimethyltetrahydro-2H-pyran-2,6-dione; β,β-DIMETHYLGLUTARIC ANHYDRIDE; 3,3-二甲基戊二酸酐

Database IDs

• CAS Number: 4160-82-1
• EC Number: 223-998-1
• MDL Number: MFCD00006684
• PubChem SID: 162096047; 24893490
• PubChem CID: 77813

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7673239
• LogD (pH = 7.4): 0.7673239
• Log P: 0.7673239
• Molar Refractivity: 33.9563 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: 122-126°C; 124-126 °C(lit.)
• Boiling Point: 181 °C/25 mmHg(lit.); 181°C/25mm

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: 是
• 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: 97%; 99%
• Empirical Formula (Hill Notation): C7H10O3

DETAILS

MP Biomedicals - 05215641

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D159808

Packaging
5, 25, 100 g in glass bottle