1,2-dicyclohexyl benzene-1,2-dicarboxylate

• ChemBase ID: 90594
• Molecular Formular: C20H26O4
• Molecular Mass: 330.41804
• Monoisotopic Mass: 330.18310931
• SMILES: O(C1CCCCC1)C(=O)c1c(cccc1)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 benzene-1,2-dicarboxylate
• IUPAC Traditional name: dicyclohexyl phthalate
• Synonyms: Dicyclohexyl benzene-1,2-dicarboxylate; Dicyclohexyl phthalate; Dicyclohexyl phthalate; 邻苯二甲酸二环己酯

Database IDs

• CAS Number: 84-61-7
• EC Number: 201-545-9
• MDL Number: MFCD00003849
• Beilstein Number: 1889288
• PubChem SID: 162077387; 24862790; 24858481
• PubChem CID: 6777

CALCULATED PROPERTIES

• 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: 36.128376 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false
• H Acceptors: 2

PROPERTIES

Physical Property

• Melting Point: 63-67 °C(lit.); 63-67°C
• Vapor Pressure: 0.1 mmHg ( 150 °C)
• Vapor Density: 11.6 (vs air)

Safety Information

• Storage Warning: Irritant
• RTECS: TI0889000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1; 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Grade: analytical standard, for environmental analysis
• Linear Formula: C6H4-1,2-(CO2C6H11)2

DETAILS

Sigma Aldrich - 306150

Packaging
250 g in poly bottle
5 g in glass bottle