1,2-diethyl (2H4)benzene-1,2-dicarboxylate

• ChemBase ID: 144979
• Molecular Formular: C12H14O4
• Molecular Mass: 222.23716
• Monoisotopic Mass: 222.08920893
• SMILES: c1ccc(c(c1)C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccccc1C(=O)OCC
• InChI: InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3
• InChIKey: FLKPEMZONWLCSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-diethyl (^2H₄)benzene-1,2-dicarboxylate
• IUPAC Traditional name: 1,2-diethyl (^2H₄)phthalate
• Synonyms: Diethyl phthalate-3,4,5,6-d4; 1,2-Benzenedicarboxylic Acid-d4 1,2-Diethyl Ester; 1,2-Benzenedicarboxylic-d4 Acid Diethyl Ester; Phthalic Acid-d4 Diethyl Ester; Anozol-d4; DEP-d4; Diethyl 1,2-Benzenedicarboxylate-d4; Diethyl Phthalate-d4; Ethyl Phthalate-d4; NSC 8905-d4; Neantine-d4; Palatinol A-d4; Phthalol-d4; Placidol E-d4; Solvanol-d4; Unimoll DA-d4; o-Benzenedicarboxylic Acid-d4 Diethyl Ester; o-Bis(ethoxycarbonyl)benzene-d4; Diethyl Phthalate-d4; 邻苯二甲酸二乙酯-3,4,5,6-d4

Database IDs

• CAS Number: 93952-12-6
• MDL Number: MFCD00144117
• PubChem SID: 162239191; 24872728
• PubChem CID: 16213549

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6938157
• LogD (pH = 7.4): 2.6938157
• Log P: 2.6938157
• Molar Refractivity: 59.6058 cm^3
• Polarizability: 22.896528 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -3 °C(lit.)
• Boiling Point: 298-299 °C(lit.)
• Density: 1.158 g/mL at 25 °C
• Mass Shift: M+4

Safety Information

• German water hazard class: 2

Product Information

• Grade: analytical standard, for environmental analysis
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 226.19 by atom % calculation
• Linear Formula: C6D4(CO2C2H5)2

DETAILS

Sigma Aldrich - 492221

Packaging
250 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 - D444772

A phthalate labelled metabolite with genotoxic effect.

REFERENCES

• Reyes, F., et al.: J. Clin. Endocrinol. Metab., 37, 74 (1973)
• Engel, S., et al.: Neurotoxicology, 30, 522 (1973)