1,1-diethyl cyclohexane-1,1-dicarboxylate

• ChemBase ID: 53676
• Molecular Formular: C12H20O4
• Molecular Mass: 228.2848
• Monoisotopic Mass: 228.13615912
• SMILES: C1CCCCC1(C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1(CCCCC1)C(=O)OCC
• InChI: InChI=1S/C12H20O4/c1-3-15-10(13)12(11(14)16-4-2)8-6-5-7-9-12/h3-9H2,1-2H3
• InChIKey: MLHUKQNAQSRVKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-diethyl cyclohexane-1,1-dicarboxylate
• IUPAC Traditional name: 1,1-diethyl cyclohexane-1,1-dicarboxylate
• Synonyms: 1,1-Bis(ethoxycarbonyl)cyclohexane; Diethyl cyclohexane-1,1-dicarboxylate; Diethyl 1,1-cyclohexanedicarboxylate; Cyclohexane-1,1-dicarboxylic acid diethyl ester; Diethyl cyclohexane-1,1-dicarboxylate

Database IDs

• CAS Number: 1139-13-5
• MDL Number: MFCD02093457
• PubChem SID: 162058439
• PubChem CID: 249270

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6432674
• LogD (pH = 7.4): 2.6432674
• Log P: 2.6432674
• Molar Refractivity: 59.0995 cm^3
• Polarizability: 23.66967 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 106-108°C/1mm
• Density: 1.04

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 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: 95%