1,6-bis(2-ethylhexyl) hexanedioate

• ChemBase ID: 104988
• Molecular Formular: C22H42O4
• Molecular Mass: 370.56648
• Monoisotopic Mass: 370.30830982
• SMILES: CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC
• Canonical SMILES: CCCCC(COC(=O)CCCCC(=O)OCC(CCCC)CC)CC
• InChI: InChI=1S/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3
• InChIKey: SAOKZLXYCUGLFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,6-bis(2-ethylhexyl) hexanedioate
• IUPAC Traditional name: BEHA
• Synonyms: DIOCTYL ADIPATE; Adipic acid di[2-ethylhexyl]ester; bis(2-ETHYLHEXYL) ADIPATE; Diisooctyl adipate; Di(2-ethylhexyl) adipate; Adipic acid bis(2-ethylhexyl) ester; DOA; Adipic acid di(2-ethylhexyl) ester; Bis(2-ethylhexyl) adipate; DOA 增塑剂; 己二酸二(2-乙基己基)酯; 己二酸二(2-乙基己基)酯; 双(2-乙基己基)己二酸酯

Database IDs

• CAS Number: 103-23-1
• EC Number: 203-090-1
• MDL Number: MFCD00009496
• Beilstein Number: 1803774
• PubChem SID: 162093079; 24874479; 24845233; 24845232; 24867870; 24902080
• PubChem CID: 7641
• Chemspider ID: 7358
• KEGG ID: C14240
• Unique Ingredient Identifier: MBY1SL921L
• Wikipedia Title: Bis(2-ethylhexyl)_adipate

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.827598
• LogD (pH = 7.4): 6.827598
• Log P: 6.827598
• Molar Refractivity: 106.5736 cm^3
• Polarizability: 42.776466 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: negligible in water
• Apperance: colourless oily liquid
• Melting Point: <-70 °C(lit.); -67.8°C; -67°C; -76 °C; -76°C
• Boiling Point: 166-168°C/1mm; 175 °C/2 mmHg(lit.); 210 - 218 °C at 7 hPa; 417°C
• Flash Point: 196 °C; 196°C(384°F); 384.8 °F
• Auto Ignition Point: 350 °C; 377 °C
• Density: .924 g/cm^3 at 20 °C; 0.924 g/ml; 0.925 g/mL at 20 °C(lit.); 0.93 g/cm^3; 0.990
• Refractive Index: 1.4470; n20/D 1.447; n20/D 1.447(lit.)
• Vapor Pressure: .021 hPa at 100 °C; 2.6 mm Hg at 200 °C

Safety Information

• Storage Condition: 2-8°C
• RTECS: AU9700000
• European Hazard Symbols: Nature polluting (N); Toxic (T); Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/38; 36/38-50; R:45
• Safety Statements: 26-36; 26-36-61; S:23-36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319; H315-H319-H400
• GHS Precautionary statements: P273-P305 + P351 + P338; P305 + P351 + P338
• 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); ≥99%; ≥99.0%; ≥99.0% (GC); 99%
• Grade: analytical standard; Selectophore™
• Packaging: ampule of 250 mg
• Linear Formula: [-CH2CH2CO2CH2CH(C2H5)(CH2)3CH3]2

DETAILS

MP Biomedicals - 05202980

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02157990

1 ml = approx. 0.93 g

Sigma Aldrich - W519006

Packaging
1 kg in poly bottle
1 sample in glass bottle

Sigma Aldrich - 525197

Application
Plasticizer
Packaging
1 L in glass bottle
5 mL in glass bottle

Sigma Aldrich - 02138

General description
Visit our Sensor Applications portal to learn more.
Other Notes
Plasticizer employed in polymeric membrane electrodes1,2
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH