1,4-dimethyl 2,5-dioxocyclohexane-1,4-dicarboxylate

• ChemBase ID: 156719
• Molecular Formular: C10H12O6
• Molecular Mass: 228.19868
• Monoisotopic Mass: 228.0633881
• SMILES: COC(=O)C1CC(=O)C(CC1=O)C(=O)OC
• Canonical SMILES: COC(=O)C1CC(=O)C(CC1=O)C(=O)OC
• InChI: InChI=1S/C10H12O6/c1-15-9(13)5-3-8(12)6(4-7(5)11)10(14)16-2/h5-6H,3-4H2,1-2H3
• InChIKey: MHKKFFHWMKEBDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethyl 2,5-dioxocyclohexane-1,4-dicarboxylate
• IUPAC Traditional name: 1,4-dimethyl 2,5-dioxocyclohexane-1,4-dicarboxylate
• Synonyms: Dimethyl 2,5-dioxocyclohexane-1,4-dicarboxylate; Dimethyl 1,4-cyclohexanedione-2,5-dicarboxylate; Dimethyl succinylsuccinate; Dimethyl 2,5-dioxocyclohexane-1,4-dicarboxylate; 1,4-环己二酮-2,5-二甲酸二甲酯; 琥珀酰琥珀酸二甲酯; 2,5-二甲氧酰基-1,4-环己二酮

Database IDs

• CAS Number: 6289-46-9
• EC Number: 228-528-9
• MDL Number: MFCD00001607
• Beilstein Number: 3345562
• PubChem SID: 162250856; 24865037
• PubChem CID: 94866

CALCULATED PROPERTIES

• Acid pKa: 10.08017
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.07011114
• LogD (pH = 7.4): 0.06922851
• Log P: 0.070122406
• Molar Refractivity: 51.0104 cm^3
• Polarizability: 20.316578 Å^3
• Polar Surface Area: 86.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154-157 °C

Safety Information

• German water hazard class: 1
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (HPLC); 97%; 98%
• Empirical Formula (Hill Notation): C10H12O6