1,2-diethyl benzene-1,2-dicarboxylate

• ChemBase ID: 104521
• Molecular Formular: C12H14O4
• Molecular Mass: 222.23716
• Monoisotopic Mass: 222.08920893
• SMILES: CCOC(=O)c1c(cccc1)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 benzene-1,2-dicarboxylate
• IUPAC Traditional name: diethyl phthalate; DEP
• Synonyms: diethyl phthalate; 1,2-Benzenedicarboxylic Acid 1,2-Diethyl Ester; 1,2-Benzenedicarboxylic Acid Diethyl Ester; Phthalic Acid Diethyl Ester; Anozol; Diethyl 1,2-Benzenedicarboxylate; Ethyl Phthalate; NSC 8905; Neantine; Palatinol A; Phthalol; Placidol E; Solvanol; Unimoll DA; o-Benzenedicarboxylic Acid Diethyl Ester; o-Bis(ethoxycarbonyl)benzene; Benzene-1,2-dicarboxylic acid diethyl ester; Diethyl phthalate; PHTHALIC ACID DIETHYL ESTER; DEP; Diethyl phthalate; 邻苯二甲酸二乙酯

Database IDs

• CAS Number: 84-66-2
• EC Number: 201-550-6
• MDL Number: MFCD00009111
• Beilstein Number: 1912500
• Merck Index: 147371
• PubChem SID: 24902063; 24877727; 162091567; 24872103; 24887520; 24874455; 24901926
• PubChem CID: 6781
• CHEBI ID: 34698
• CHEMBL: 388558
• Chemspider ID: 13837303
• KEGG ID: D03804
• Unique Ingredient Identifier: UF064M00AF
• Wikipedia Title: Diethyl_phthalate

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: 22.87356 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 1080 mg/L at 25 °C in water
• Apperance: APHA: ≤15; colourless, oily liquid
• Melting Point: -3 °C(lit.); -64 °C (pour point); -64°C
• Boiling Point: 295°C; 296-298°C; 298.5 °C at 1013.25 hPa; 298-299 °C(lit.)
• Flash Point: 156 °C; 160°C(320°F); 162.9 °C (open cup); 312.8 °F
• Auto Ignition Point: 430 °C (DIN 51794); 854 °F
• Density: 1.1179 g/cm^3 at 20 °C; 1.118; 1.12 g/cm^3 at 20 °C; 1.12 g/mL at 25 °C(lit.)
• Refractive Index: 1.5020; n20/D 1.502; n20/D 1.502(lit.)
• Vapor Pressure: 1 mmHg ( 100 °C); 4.6E-4 hPa at 20 °C
• Vapor Density: 7.66 (air = 1); 7.66 (vs air)
• Partition Coefficient: 2.42

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: TI1050000
• European Hazard Symbols: Nature polluting (N); X; Irritant (Xi)
• UN Number: 3082
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: III
• Australian Hazchem: 2X
• Risk Statements: 63; R:58-36/37/38
• Safety Statements: 36/37-60; S:20-25-26-37/39-61
• Emergency Response Guidebook(ERG) Number: 171
• TSCA Listed: 是
• GHS Pictograms: GHS08
• Main Hazard: Toxic
• NFPA704:
  

  1

  1

  0
• LD50: 8600 mg/kg (Rat)
• Explode Limits: 0.75 %, 187 °F
• GHS Hazard statements: H361
• GHS Precautionary statements: P281-P201-P202-P308+P313-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥96.0% (GC); ≥98.0%; ≥99%; ≥99.5%; ≥99.5% (GC); 98%; 99%; 99.5%
• Grade: analytical standard; PESTANAL®, analytical standard; SAJ special grade
• Packaging: ampule of 5000 mg
• Impurities: ≤0.18% water
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: C6H4-1,2-(CO2C2H5)2

DETAILS

MP Biomedicals - 02156247

Purity: 99%
1 ml = approx. 1.12 g

Sigma Aldrich - W512206

Packaging
1 kg in glass bottle
1 sample in glass bottle
10, 25 kg in comp drum

Sigma Aldrich - 80080

Packaging
2.5 L in glass bottle

Sigma Aldrich - 524972

Frequently Asked Questions
Live Chat and Frequently Asked Questions are available for this Product.
Application
Plasticizer.
Packaging
1, 4 L in poly bottle
5 mL in glass bottle
100 mL in poly bottle
20 L in steel drum

Sigma Aldrich - 36737

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

Sigma Aldrich - 53008

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

Toronto Research Chemicals - D444770

A phthalate metabolite with genotoxic effect.

REFERENCES

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