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

• ChemBase ID: 109607
• Molecular Formular: C10H14O3
• Molecular Mass: 182.21636
• Monoisotopic Mass: 182.09429431
• SMILES: CCOC(=O)C1CCC(=O)C=C1C
• Canonical SMILES: CC1=CC(=O)CCC1C(=O)OCC
• InChI: InChI=1S/C10H14O3/c1-3-13-10(12)9-5-4-8(11)6-7(9)2/h6,9H,3-5H2,1-2H3
• InChIKey: VLTANIMRIRCCOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-methyl-4-oxocyclohex-2-ene-1-carboxylate
• IUPAC Traditional name: ethyl 2-methyl-4-oxocyclohex-2-ene-1-carboxylate; hagemann's ester
• Synonyms: 4-CARBETHOXY-3-METHYL-2-CYCLOHEXEN-1-ONE; Hagemann’s ester; Ethyl 2-methyl-4-oxo-2-cyclohexenecarboxylate; 4-Carbethoxy-3-methyl-2-cyclohexen-1-one; Hagemann's ester; 4-乙氧基羰基-3-甲基-2-环己烯-1-酮; Hagemann 酯; 2-甲基-4-羰基-2-环己烯-1-羧酸乙酯

Database IDs

• CAS Number: 487-51-4
• EC Number: 207-657-4
• MDL Number: MFCD00001582
• Beilstein Number: 1371741
• PubChem SID: 24885722; 24892746; 162095332
• PubChem CID: 79020
• Chemspider ID: 71353
• Wikipedia Title: Hagemann's_ester

CALCULATED PROPERTIES

• Acid pKa: 17.163115
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6881589
• LogD (pH = 7.4): 1.6881589
• Log P: 1.4548255
• Molar Refractivity: 49.3803 cm^3
• Polarizability: 19.032686 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 268-272 °C(lit.); 268–272 °C
• Flash Point: 113 °C; 235.4 °F
• Density: 1.078 g/mL; 1.078 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.488; n20/D 1.488(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: ≥90% (GC); 90%
• Grade: technical; technical grade
• Empirical Formula (Hill Notation): C10H14O3

DETAILS

MP Biomedicals - 05211799

MP Biomedicals Rare Chemical collection

Sigma Aldrich - C5009

Packaging
100 g in glass bottle