4-ethyl-4-methyloxane-2,6-dione

• ChemBase ID: 108304
• Molecular Formular: C8H12O3
• Molecular Mass: 156.17908
• Monoisotopic Mass: 156.07864424
• SMILES: CCC1(C)CC(=O)OC(=O)C1
• Canonical SMILES: CCC1(C)CC(=O)OC(=O)C1
• InChI: InChI=1S/C8H12O3/c1-3-8(2)4-6(9)11-7(10)5-8/h3-5H2,1-2H3
• InChIKey: VSVZSLYJGKSCBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-4-methyloxane-2,6-dione
• IUPAC Traditional name: 4-ethyl-4-methyloxane-2,6-dione
• Synonyms: 3-Ethyl-3-methylglutaric anhydride; 3-ETHYL-3-METHYLGLUTARIC ANHYDRIDE; 3-乙基-3-甲基戊二酸酐

Database IDs

• CAS Number: 6970-57-6
• EC Number: 230-194-4
• MDL Number: MFCD00006685
• PubChem SID: 162094132
• PubChem CID: 81433

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2118926
• LogD (pH = 7.4): 1.2118926
• Log P: 1.2118926
• Molar Refractivity: 38.5573 cm^3
• Polarizability: 15.617719 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 185 °C/20 mmHg(lit.)
• Flash Point: 203 °F; 95 °C
• Density: 1.058 g/mL at 25 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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

• Empirical Formula (Hill Notation): C8H12O3

DETAILS

MP Biomedicals - 05206865

MP Biomedicals Rare Chemical collection