1,2-bis(2-butoxyethyl) benzene-1,2-dicarboxylate

• ChemBase ID: 139097
• Molecular Formular: C20H30O6
• Molecular Mass: 366.4486
• Monoisotopic Mass: 366.20423868
• SMILES: CCCCOCCOC(=O)c1ccccc1C(=O)OCCOCCCC
• Canonical SMILES: CCCCOCCOC(=O)c1ccccc1C(=O)OCCOCCCC
• InChI: InChI=1S/C20H30O6/c1-3-5-11-23-13-15-25-19(21)17-9-7-8-10-18(17)20(22)26-16-14-24-12-6-4-2/h7-10H,3-6,11-16H2,1-2H3
• InChIKey: CMCJNODIWQEOAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-bis(2-butoxyethyl) benzene-1,2-dicarboxylate
• IUPAC Traditional name: palatinol
• Synonyms: Bis(2-butoxyethyl) phthalate; 邻苯二甲酸二(2-丁氧基乙基)酯

Database IDs

• CAS Number: 117-83-9
• EC Number: 204-213-1
• MDL Number: MFCD00048781
• PubChem SID: 162233347; 24869646
• PubChem CID: 8345

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.5340466
• LogD (pH = 7.4): 4.5340466
• Log P: 4.5340466
• Molar Refractivity: 99.9428 cm^3
• Polarizability: 38.990868 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: hexane, toluene, ethanol and acetone: soluble; water and propylene glycol: insoluble
• Boiling Point: 220 °C(lit.)
• Flash Point: 204.8 °F; 96 °C
• Density: 1.06 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.486(lit.)

Safety Information

• RTECS: TI0175000
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Grade: technical grade
• Impurities: 10% polyalkyl substitution groups
• Linear Formula: C6H4-1,2-[CO2CH2CH2O(CH2)3CH3]2

DETAILS

Sigma Aldrich - 460095

Application
Plasticizer