(2H5)ethyl 2-(2H5)ethoxy-4-methylbenzoate

• ChemBase ID: 168563
• Molecular Formular: C12H16O3
• Molecular Mass: 208.25364
• Monoisotopic Mass: 208.10994437
• SMILES: c1c(cc(c(c1)C(=O)OCC)OCC)C
• Canonical SMILES: CCOC(=O)c1ccc(cc1OCC)C
• InChI: InChI=1S/C12H16O3/c1-4-14-11-8-9(3)6-7-10(11)12(13)15-5-2/h6-8H,4-5H2,1-3H3
• InChIKey: PQLJVFJXXWBUPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₅)ethyl 2-(^2H₅)ethoxy-4-methylbenzoate
• IUPAC Traditional name: (^2H₅)ethyl 2-(^2H₅)ethoxy-4-methylbenzoate
• Synonyms: 2-Ethoxy-4-methyl-benzoic Acid Ethyl Ester-d10; Ethyl 2-Ethoxy-4-methylbenzoate-d10

Database IDs

• PubChem SID: 162262695
• PubChem CID: 71316584

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0460887
• LogD (pH = 7.4): 3.0460887
• Log P: 3.0460887
• Molar Refractivity: 59.0849 cm^3
• Polarizability: 22.714855 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: Colourless Oil