4-methyloxane-2,6-dione

• ChemBase ID: 86953
• Molecular Formular: C6H8O3
• Molecular Mass: 128.12592
• Monoisotopic Mass: 128.04734412
• SMILES: O1C(=O)CC(CC1=O)C
• Canonical SMILES: CC1CC(=O)OC(=O)C1
• InChI: InChI=1S/C6H8O3/c1-4-2-5(7)9-6(8)3-4/h4H,2-3H2,1H3
• InChIKey: MGICRVTUCPFQQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyloxane-2,6-dione
• IUPAC Traditional name: 4-methyloxane-2,6-dione
• Synonyms: β-METHYLGLUTARIC ANHYDRIDE; 3-Methylglutaric anhydride; 4-methyldihydro-2H-pyran-2,6(3H)-dione; 4-methyloxane-2,6-dione; 3-Methylpentanedioic anhydride; 3-Methylpropane-1,3-dicarboxylic anhydride; 3-甲基戊二酸酐; 3-甲基戊二酐

Database IDs

• CAS Number: 4166-53-4
• EC Number: 224-020-6
• MDL Number: MFCD00006683
• Beilstein Number: 114457
• PubChem SID: 24896945; 162074069
• PubChem CID: 77828

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.4672768
• LogD (pH = 7.4): 0.4672768
• Log P: 0.4672768
• Molar Refractivity: 29.4812 cm^3
• Polarizability: 11.971691 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114°C; 42-46 °C(lit.); 44-47°C
• Boiling Point: 180-182 °C/25 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Hydrophobicity(logP): 0.206

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• 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: 95%; 98%
• Empirical Formula (Hill Notation): C6H8O3

DETAILS

MP Biomedicals - 05203491

MP Biomedicals Rare Chemical collection

Sigma Aldrich - M47809

Packaging
5, 25 g in glass bottle