1,4-dimethyl benzene-1,4-dicarboxylate

• ChemBase ID: 127084
• Molecular Formular: C10H10O4
• Molecular Mass: 194.184
• Monoisotopic Mass: 194.0579088
• SMILES: COC(=O)c1ccc(cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C10H10O4/c1-13-9(11)7-3-5-8(6-4-7)10(12)14-2/h3-6H,1-2H3
• InChIKey: WOZVHXUHUFLZGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethyl benzene-1,4-dicarboxylate
• IUPAC Systematic name: 1,4-Dimethyl benzene-1,4-dicarboxylate
• IUPAC Traditional name: dimethyl terephthalate
• Synonyms: 1,4-Benzenedicarboxylic acid dimethyl ester; Dimethyl 4-phthalate; Dimethyl-p-phthalate; Di-Me terephthalate; Methyl 4-carbomethoxybenzoate; Methyl-p-(methoxycarbonyl)benzoate; Methyl terephthalate; Terephthalic acid methyl ester; Dimethyl terephthalate; Dimethyl terephthalate; Terephthalic Acid Dimethyl Ester; DMT; Dimethyl 1,4-Benzenedicarboxylate; Dimethyl p-Benzenedicarboxylate; Dimethyl p-Phthalate; Dimethyl Terephthalate; Methyl 4-(Carbomethoxy)benzoate; Methyl p-(Methoxycarbonyl)benzoate; NSC 3503; 1,4-Benzenedicarboxylic Acid Dimethyl Ester; Benzene-1,4-dicarboxylic acid dimethyl ester; 1,4-dimethyl benzene-1,4-dicarboxylate; 对苯二甲酸二甲酯

Database IDs

• CAS Number: 120-61-6
• EC Number: 204-411-8
• MDL Number: MFCD00008440
• Beilstein Number: 1107185
• Merck Index: 149162
• PubChem SID: 24862794; 24888673; 24850669; 162221407
• PubChem CID: 8441
• Chemspider ID: 13863300
• MeSH Name: Dimethyl+4-phthalate
• Wikipedia Title: Dimethyl_terephthalate

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: 19.207085 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: white solid
• Melting Point: 139 - 141°C; 139-141 °C(lit.); 140-142 °C; 140-143°C; 142°C
• Boiling Point: 288°C; 288°C
• Flash Point: 141 °C; 146°C(294°F); 285.8 °F
• Auto Ignition Point: 1058 °F
• Density: 1.2 g/cm3, ?; 1.290
• Vapor Pressure: 1.15 mmHg ( 93 °C)
• Vapor Density: 1.04 (vs air)
• Hydrophobicity(logP): 2.08
• pKa: -7.21
• pKb: -6.60

Safety Information

• RTECS: WZ1225000
• German water hazard class: 1
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99%; ≥99.0% (GC); 95%; 98%; 99%
• Grade: analytical standard, for environmental analysis; purum; ReagentPlus®; TraceCERT®
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: C6H4-1,4-(CO2CH3)2

DETAILS

Sigma Aldrich - 185124

Packaging
3 kg in poly drum
500 g in poly bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC

Sigma Aldrich - 07038

Analysis Note
This certified reference material (CRM) is produced and certified in accordance with ISO/IEC 17025 and ISO Guide 34. This CRM is traceable to NIST SRM.
General description
Certified content by quantitative NMR incl. uncertainty and expiry are given in the certificate.Download your certificate at: http://www.sigma-aldrich.com.
Other Notes
Chemcial Shift: 8.1 and 3.9 ppm (chemical shifts may slightly vary depending on the experimental conditions)Suitable NMR solvents: Acetonitrile, Chloroform, MeOD, DMSO-d6
Legal Information
TraceCERT is a registered trademark of Sigma-Aldrich Co. LLC