ethyl 3-ethyl-2-methyl-4-oxocyclohex-2-ene-1-carboxylate

• ChemBase ID: 112814
• Molecular Formular: C12H18O3
• Molecular Mass: 210.26952
• Monoisotopic Mass: 210.12559444
• SMILES: CCOC(=O)C1CCC(=O)C(=C1C)CC
• Canonical SMILES: CCOC(=O)C1CCC(=O)C(=C1C)CC
• InChI: InChI=1S/C12H18O3/c1-4-9-8(3)10(6-7-11(9)13)12(14)15-5-2/h10H,4-7H2,1-3H3
• InChIKey: IEYKXGXKWXIBIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-ethyl-2-methyl-4-oxocyclohex-2-ene-1-carboxylate
• IUPAC Traditional name: ethyl 3-ethyl-2-methyl-4-oxocyclohex-2-ene-1-carboxylate
• Synonyms: ETHYL HAGEMANN'S ESTER; 2-Ethyl-Hagemann's ester; 2-Ethyl-Hagemann’s ester; Ethyl 3-ethyl-2-methyl-4-oxo-2-cyclohexene-1-carboxylate; 4-Carbethoxy-2-ethyl-3-methyl-2-cyclohexen-1-one; 3-乙基-2-甲基-4-氧-2-环己烯-1-羧酸乙酯; 4-乙氧甲酰基-2-乙基-3-甲基-2-环己基-1-酮

Database IDs

• CAS Number: 51051-65-1
• EC Number: 256-936-7
• MDL Number: MFCD00001579
• PubChem SID: 162097610; 24847771
• PubChem CID: 100071

CALCULATED PROPERTIES

• Acid pKa: 19.142323
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2949448
• LogD (pH = 7.4): 2.2949448
• Log P: 2.2949448
• Molar Refractivity: 58.3384 cm^3
• Polarizability: 22.704977 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >113 °C; >235.4 °F
• Density: 1.037 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.488(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Grade: technical grade
• Impurities: 10-40% methyl ester
• Empirical Formula (Hill Notation): C12H18O3

DETAILS

MP Biomedicals - 05225992

MP Biomedicals Rare Chemical collection