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

• ChemBase ID: 302400
• Molecular Formular: C9H12O4
• Molecular Mass: 184.18918
• Monoisotopic Mass: 184.07355886
• SMILES: CC1CC(=CC(=O)C1C(=O)OC)O
• Canonical SMILES: COC(=O)C1C(C)CC(=CC1=O)O
• InChI: InChI=1S/C9H12O4/c1-5-3-6(10)4-7(11)8(5)9(12)13-2/h4-5,8,10H,3H2,1-2H3
• InChIKey: LERVJUHEEFGWMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-hydroxy-6-methyl-2-oxocyclohex-3-ene-1-carboxylate
• IUPAC Traditional name: methyl 4-hydroxy-6-methyl-2-oxocyclohex-3-ene-1-carboxylate
• Synonyms: 5,6-Dihydroorsellinic acid methyl ester; 4-Hydroxy-6-methyl-2-oxo-3-cyclohexene-1-carboxylate methyl ester; Methyl 4-hydroxy-6-methyl-2-oxo-3-cyclohexene-1-carboxylate; 4-羟基-6-甲基-2-氧-3-环己烯-1-甲酸甲酯

Database IDs

• CAS Number: 39493-62-4
• EC Number: 000-000-0
• MDL Number: MFCD01075661
• Beilstein Number: 5258501

CALCULATED PROPERTIES

• Acid pKa: 6.0479727
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.95194495
• LogD (pH = 7.4): -0.30801195
• Log P: 0.8268554
• Molar Refractivity: 46.9964 cm^3
• Polarizability: 17.866533 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122-124°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 99%