1,4-bis(2-ethylhexyl) benzene-1,4-dicarboxylate

• ChemBase ID: 127117
• Molecular Formular: C24H38O4
• Molecular Mass: 390.55612
• Monoisotopic Mass: 390.2770097
• SMILES: O=C(OCC(CC)CCCC)c1ccc(C(=O)OCC(CC)CCCC)cc1
• Canonical SMILES: CCCCC(COC(=O)c1ccc(cc1)C(=O)OCC(CCCC)CC)CC
• InChI: InChI=1S/C24H38O4/c1-5-9-11-19(7-3)17-27-23(25)21-13-15-22(16-14-21)24(26)28-18-20(8-4)12-10-6-2/h13-16,19-20H,5-12,17-18H2,1-4H3
• InChIKey: RWPICVVBGZBXNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-bis(2-ethylhexyl) benzene-1,4-dicarboxylate
• IUPAC Traditional name: dioctyl terephthalate
• Synonyms: PA-6 Plasticizer adhesive; Dioctyl Terephthalate; Bis(2-ethylhexyl) terephthalate; Di(ethylhexyl) terephthalate; 1,4-Benzenedicarboxylic acid bis(2-ethylhexyl) ester; Dioctyl terephthalate; 168-CA Plasticizer; Dioctyl terephthalate; PA-6 增塑粘合剂; 168-CA 增塑剂; 双(2-乙基己基)对苯二甲酸酯; 对苯二甲酸二辛酯

Database IDs

• CAS Number: 6422-86-2
• EC Number: 229-176-9
• MDL Number: MFCD00072256
• PubChem SID: 24874313; 24874478; 24878319; 162221440
• PubChem CID: 22932
• Chemspider ID: 21471
• MeSH Name: C053316
• Wikipedia Title: Dioctyl_terephthalate

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 8.025355
• LogD (pH = 7.4): 8.025355
• Log P: 8.025355
• Molar Refractivity: 114.405 cm^3
• Polarizability: 44.949875 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Clear viscous liquid
• Melting Point: -48 °C
• Boiling Point: 400 °C(lit.); 400 oC
• Flash Point: 212 °C; 413.6 °F
• Density: 0.984 g/mL; 0.986 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.49(lit.)
• Vapor Pressure: 1 mmHg ( 217 °C)

Safety Information

• RTECS: WZ0883500
• German water hazard class: nwg
• Safety Statements: R
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: ~80%; ≥96%; 98%
• Compostion: Poly(2,2,4-Trimethyl-1,3-pentanediol maleate), ~20%
• Linear Formula: C6H4-1,4-[CO2CH2CH(C2H5)(CH2)3CH3]2

DETAILS

Sigma Aldrich - 525189

Application
Plasticizer
Packaging
1 L in poly bottle
20 L in steel drum

Sigma Aldrich - 538302

Legal Information
Manufactured by Eastman Chemical Company. Distributed by Aldrich Chemical Company.

Sigma Aldrich - 525251

Packaging
4 L in glass bottle
Legal Information
Manufactured by Eastman Chemical Company.