1,3-dimethyl cyclohexane-1,3-dicarboxylate

• ChemBase ID: 273387
• Molecular Formular: C10H16O4
• Molecular Mass: 200.23164
• Monoisotopic Mass: 200.10485899
• SMILES: C(=O)(C1CC(C(=O)OC)CCC1)OC
• Canonical SMILES: COC(=O)C1CCCC(C1)C(=O)OC
• InChI: InChI=1S/C10H16O4/c1-13-9(11)7-4-3-5-8(6-7)10(12)14-2/h7-8H,3-6H2,1-2H3
• InChIKey: BZUOYGUOKMUSPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl cyclohexane-1,3-dicarboxylate
• IUPAC Traditional name: 1,3-dimethyl cyclohexane-1,3-dicarboxylate
• Synonyms: 1,3-dimethyl cyclohexane-1,3-dicarboxylate; DiMethyl cyclohexane-1,3-dicarboxylate

Database IDs

• CAS Number: 62638-06-6
• MDL Number: MFCD07779254
• PubChem SID: 164329297
• PubChem CID: 138896

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4046891
• LogD (pH = 7.4): 1.4046891
• Log P: 1.4046891
• Molar Refractivity: 49.624 cm^3
• Polarizability: 20.010502 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.652

Product Information

• Purity: 95%; 97%