1,4-dimethyl (1s,4s)-cyclohexane-1,4-dicarboxylate

• ChemBase ID: 65939
• Molecular Formular: C10H16O4
• Molecular Mass: 200.23164
• Monoisotopic Mass: 200.10485899
• SMILES: [C@@H]1(CC[C@H](CC1)C(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1CC[C@@H](CC1)C(=O)OC
• InChI: InChI=1S/C10H16O4/c1-13-9(11)7-3-5-8(6-4-7)10(12)14-2/h7-8H,3-6H2,1-2H3/t7-,8+
• InChIKey: LNGAGQAGYITKCW-OCAPTIKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethyl (1s,4s)-cyclohexane-1,4-dicarboxylate
• IUPAC Traditional name: 1,4-dimethyl (1s,4s)-cyclohexane-1,4-dicarboxylate
• Synonyms: (1s,4s)-Dimethyl cyclohexane-1,4-dicarboxylate

Database IDs

• CAS Number: 3399-21-1
• MDL Number: MFCD00216473
• PubChem SID: 162031678
• PubChem CID: 7198

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%