1,2-dimethyl benzene-1,2-dicarboxylate

• ChemBase ID: 127079
• Molecular Formular: C10H10O4
• Molecular Mass: 194.184
• Monoisotopic Mass: 194.0579088
• SMILES: O=C(OC)c1ccccc1C(=O)OC
• Canonical SMILES: COC(=O)c1ccccc1C(=O)OC
• InChI: InChI=1S/C10H10O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-6H,1-2H3
• InChIKey: NIQCNGHVCWTJSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dimethyl benzene-1,2-dicarboxylate
• IUPAC Traditional name: dimethyl phthalate
• Synonyms: Dimethyl phthalate; Dimethyl phthalate; Density Standard 1191 kg/m3; DMP; Dimethyl phthalate; Benzene-1,2-dicarboxylic acid dimethyl ester; Phthalic acid dimethyl ester; 密度标准 1191kg/m3; 邻苯二甲酸二甲酯

Database IDs

• CAS Number: 131-11-3
• EC Number: 205-011-6
• MDL Number: MFCD00008425
• Beilstein Number: 1911460
• Merck Index: 143255
• PubChem SID: 162221402; 24874467; 24872105; 24902040; 24865846; 24862746; 24899306
• PubChem CID: 8554
• CHEMBL: 323348
• Chemspider ID: 13837329
• KEGG ID: C11233
• Unique Ingredient Identifier: 08X7F5UDJM
• Wikipedia Title: Dimethyl_phthalate
• Council of Europe Number: 34

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9801997
• LogD (pH = 7.4): 1.9801997
• Log P: 1.9801997
• Molar Refractivity: 50.1086 cm^3
• Polarizability: 19.209484 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Slightly soluble in water
• Apperance: Clear oily liquid; Oil
• Melting Point: 1 - 2°C; 2 °C(lit.); 2°C; ca 5°C
• Boiling Point: 282 °C(lit.); 283 - 284 °C; 283-284°C
• Flash Point: 146 °C; 146°C(294°F); 294.8 °F
• Auto Ignition Point: 1033 °F; 460 °C
• Density: 1.19 g/cm^3; 1.19 g/mL at 25 °C(lit.); 1.190
• Refractive Index: 1.5150; n20/D 1.515(lit.); n20/D 1.516
• Hydrophobicity(logP): 1.56

Safety Information

• RTECS: TI1575000
• German water hazard class: 1
• TSCA Listed: 是
• LD50: 6800 mg/kg (oral, rat)
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98.0% (GC); ≥99%; ≥99.0%; ≥99.5% (GC); 95%; 99%
• Grade: analytical standard; H&D Fitzgerald Ltd. Quality; PESTANAL®, analytical standard; purum; SAJ special grade
• Packaging: ampule of 1000 mg; ampule of 5000 mg
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: C6H4-1,2-(CO2CH3)2

DETAILS

Sigma Aldrich - 525081

Application
Plasticizer
Packaging
1, 4 L in poly bottle
20 L in steel drum

Sigma Aldrich - W508500

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

Sigma Aldrich - 41320

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

Sigma Aldrich - 36738

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