1,2-bis(2-ethylhexyl) (2H4)benzene-1,2-dicarboxylate

• ChemBase ID: 139693
• Molecular Formular: C24H38O4
• Molecular Mass: 390.55612
• Monoisotopic Mass: 390.2770097
• SMILES: c1ccc(c(c1)C(=O)OCC(CC)CCCC)C(=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) (^2H₄)benzene-1,2-dicarboxylate
• IUPAC Traditional name: 1,2-bis(2-ethylhexyl) (^2H₄)phthalate
• Synonyms: DEHP-3,4,5,6-d4; Deuterated DEHP; Deuterated bis(2-ethylhexyl)phthalate; Phthalic acid-3,4,5,6-d4 bis(2-ethylhexyl ester); Dioctyl phthalate-3,4,5,6-d4; Bis(2-ethylhexyl)phthalate-3,4,5,6-d4; 1,2-Benzenedicarboxylic Acid-d4 1,2-bis(2-ethylhexyl) Ester; Bisoflex 81-d4; Bisoflex DOP-d4; Di(2-ethylhexyl) Phthalate-d4; Di(isooctyl) Phthalate-d4; Etalon-d4; Octyl Phthalate-d4; Palatinol AH-d4; Phthalic Acid-d4 Dioctyl Ester; DEHP-d4; Bis(2-ethylhexyl) Phthalate-d4; 邻苯二甲酸二辛酯-3,4,5,6-d4; 邻苯二甲酸二辛酯-3,4,5,6-d4

Database IDs

• CAS Number: 93951-87-2
• MDL Number: MFCD00143759
• PubChem SID: 24874831; 162233941
• PubChem CID: 16213881

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: 44.97632 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: -50 °C(lit.)
• Boiling Point: 231 °C/5 mmHg(lit.)
• Density: 0.996 g/mL at 25 °C
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 1
• Risk Statements: 60-61
• Safety Statements: 53-45
• GHS Pictograms: GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H360FD
• GHS Precautionary statements: P201-P308 + P313

Product Information

• Grade: analytical standard, for environmental analysis
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 394.50 by atom % calculation
• Empirical Formula (Hill Notation): C24D4H34O4

DETAILS

Sigma Aldrich - 617180

Packaging
100 mg in ampule
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Toronto Research Chemicals - B433852

Labelled Bis(2-ethylhexyl)phthalate. Dialkyl phthalate ester plasticizer used to import softness and flexibility to PVC products.

REFERENCES

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