ethyl 4-hydroxy-6-methyl-2-oxocyclohex-3-ene-1-carboxylate

• ChemBase ID: 145427
• Molecular Formular: C10H14O4
• Molecular Mass: 198.21576
• Monoisotopic Mass: 198.08920893
• SMILES: CCOC(=O)C1C(CC(=CC1=O)O)C
• Canonical SMILES: CCOC(=O)C1C(C)CC(=CC1=O)O
• InChI: InChI=1S/C10H14O4/c1-3-14-10(13)9-6(2)4-7(11)5-8(9)12/h5-6,9,11H,3-4H2,1-2H3
• InChIKey: GABAYOQGPJPKDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-hydroxy-6-methyl-2-oxocyclohex-3-ene-1-carboxylate
• IUPAC Traditional name: ethyl 4-hydroxy-6-methyl-2-oxocyclohex-3-ene-1-carboxylate
• Synonyms: Ethyl 4-hydroxy-6-methyl-2-oxo-3-cyclohexene-1-carboxylate; 4-羟基-6-甲基-2-氧-3-环己烯-1-羧酸乙酯

Database IDs

• CAS Number: 67174-68-9
• MDL Number: MFCD00010807
• PubChem SID: 24857995; 162239633
• PubChem CID: 4428207

CALCULATED PROPERTIES

• Acid pKa: 8.575278
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.416632
• LogD (pH = 7.4): 1.3889278
• Log P: 1.1836634
• Molar Refractivity: 51.745 cm^3
• Polarizability: 19.69239 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91-93 °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

• Purity: 98%
• Empirical Formula (Hill Notation): C10H14O4

DETAILS

Sigma Aldrich - 298727

Packaging
1 g in glass bottle