1,2-dicyclohexyl (2H4)benzene-1,2-dicarboxylate

• ChemBase ID: 156917
• Molecular Formular: C20H26O4
• Molecular Mass: 330.41804
• Monoisotopic Mass: 330.18310931
• SMILES: c1ccc(c(c1)C(=O)OC1CCCCC1)C(=O)OC1CCCCC1
• Canonical SMILES: O=C(c1ccccc1C(=O)OC1CCCCC1)OC1CCCCC1
• InChI: InChI=1S/C20H26O4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16/h7-8,13-16H,1-6,9-12H2
• InChIKey: VOWAEIGWURALJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dicyclohexyl (^2H₄)benzene-1,2-dicarboxylate
• IUPAC Traditional name: 1,2-dicyclohexyl (^2H₄)phthalate
• Synonyms: Dicyclohexyl phthalate-3,4,5,6-d4; 邻苯二甲酸二环己酯-3,4,5,6-d4

Database IDs

• CAS Number: 358731-25-6
• MDL Number: MFCD01861635
• PubChem SID: 162251054; 24861003
• PubChem CID: 16212235

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.5787406
• LogD (pH = 7.4): 5.5787406
• Log P: 5.5787406
• Molar Refractivity: 92.137 cm^3
• Polarizability: 36.151886 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Mass Shift: M+4

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Grade: analytical standard, for environmental analysis
• Empirical Formula (Hill Notation): C20D4H22O4