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

• ChemBase ID: 108082
• Molecular Formular: C24H38O4
• Molecular Mass: 390.55612
• Monoisotopic Mass: 390.2770097
• SMILES: CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC
• Canonical SMILES: CCCCC(COC(=O)c1ccccc1C(=O)OCC(CCCC)CC)CC
• InChI: InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3
• InChIKey: BJQHLKABXJIVAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-bis(2-ethylhexyl) benzene-1,2-dicarboxylate
• IUPAC Traditional name: ethylhexyl phthalate; etalon
• Synonyms: Dioctyl phthalate; Phthalic acid bis(2-ethylhexyl)ester; 1,2-Benzenedicarboxylic Acid 1,2-bis(2-ethylhexyl) Ester; Bisoflex 81; Bisoflex DOP; Di(2-ethylhexyl) Phthalate; Di(isooctyl) Phthalate; Etalon; Octyl Phthalate; Palatinol AH; Phthalic Acid Dioctyl Ester; Bis(2-ethylhexyl) phthalate; DEHP; DOP; Bis(2-ethylhexyl) phthalate; Phthalic acid bis(2-ethylhexyl ester); Dioctyl phthalate; DI-2-ETHYLHEXYL PHTHALATE; Bis(2-ethylhexyl) phthalate; ‘Dioctyl’ phthalate; 邻苯二甲酸二辛酯; 邻苯二甲酸双(2-乙基己基酯); 邻苯二甲酸双(2-乙基己基)酯; 邻苯二甲酸双(2-乙基己酯); 酞酸双(2-乙基己基酯); 邻苯二甲酸二辛酯

Database IDs

• CAS Number: 117-81-7
• EC Number: 204-211-0
• MDL Number: MFCD00009493
• Beilstein Number: 1890696
• Merck Index: 142864
• PubChem SID: 24874474; 162095114; 24887515; 24862744; 24872096; 24893594
• PubChem CID: 8343
• CHEMBL: 402794
• Chemspider ID: 8040
• KEGG ID: C03690
• Unique Ingredient Identifier: C42K0PH13C
• Wikipedia Title: Bis(2-ethylhexyl)_phthalate

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: 44.95241 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: APHA: ≤10; Liquid
• Melting Point: -46°C; -50 °C(lit.); -50°C; -55°C
• Boiling Point: 230°C/5mm; 384 °C(lit.); 385°C; 386 °C(lit.)
• Flash Point: 207 °C; 207°C(404°F); 404.6 °F
• Auto Ignition Point: 734 °F
• Density: 0.983 g/ml; 0.985; 0.985 g/mL at 20 °C(lit.); 0.985 g/mL at 25 °C(lit.); 0.985-0.987 g/mL at 20 °C
• Refractive Index: 1.4870; n20/D 1.486(lit.); n20/D 1.488; n25/D 1.483-1.487
• Vapor Pressure: 1.2 mmHg ( 93 °C)
• Vapor Density: >16 (vs air)

Safety Information

• RTECS: TI0350000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• German water hazard class: 1
• Risk Statements: 60-61; R:40-58
• Safety Statements: 53-45; S:28-36/37/39-45-53-61
• TSCA Listed: 是
• GHS Pictograms: GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H360; H360FD; H360FD-H410
• GHS Precautionary statements: P201-P273-P308 + P313-P501; P201-P308 + P313; P281-P201-P202-P308+P313-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥97.0% (GC); ≥98.0%; ≥99.5%; 98.0; 98+%; 99%
• Grade: analytical standard; certified reference material; PESTANAL®, analytical standard; purum; SAJ first grade; Selectophore™; TraceCERT®
• Packaging: ampule of 1000 mg
• Impurities: ≤0.05% water (Karl Fischer)
• Shelf Life: (limited shelf life, expiry date on the label)
• Acidity: ≤0.003% (as phthalic acid)
• Linear Formula: C6H4-1,2-[CO2CH2CH(C2H5)(CH2)3CH3]2
• Empirical Formula (Hill Notation): C24H38O4

DETAILS

MP Biomedicals - 05206013

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D201154

Packaging
100, 500 mL in poly bottle
2 L in poly bottle
5 mL in glass bottle

Sigma Aldrich - 525154

Application
Plasticizer
Packaging
20 L in steel drum
5, 100, 500 mL in glass bottle

Sigma Aldrich - 80030

General description
Visit our Sensor Applications portal to learn more.
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH

Sigma Aldrich - 67261

General description
Certified content by quantitative NMR incl. uncertainty and expiry are given in the certificate.Download your certificate at: http://www.sigma-aldrich.com.
法律信息
TraceCERT 注册商标 Sigma-Aldrich Co. LLC

Sigma Aldrich - 36735

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Toronto Research Chemicals - B433850

Dialkyl phthalate ester plasticizer used to import softness and flexibility to PVC products.

REFERENCES

• Heindel, J., et al.: Toxicol. Appl. Pharmacol., 115, 116 (1992)
• Kasahara, E., et al.: Biochem. J., 365, 849 (1992)
• Lee, B., et al.: J. Toxicol. Environ. Health, 70, 1365 (1992)