1,4-dimethyl (2H4)benzene-1,4-dicarboxylate

• ChemBase ID: 139727
• Molecular Formular: C10H10O4
• Molecular Mass: 194.184
• Monoisotopic Mass: 194.0579088
• SMILES: c1cc(ccc1C(=O)OC)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 (^2H₄)benzene-1,4-dicarboxylate
• IUPAC Traditional name: 1,4-dimethyl (^2H₄)benzene-1,4-dicarboxylate
• Synonyms: Dimethyl terephthalate-2,3,5,6-d4; Terephthalic Acid-d4 Dimethyl Ester; DMT-d4; Dimethyl 1,4-Benzenedicarboxylate-d4; Dimethyl p-Benzenedicarboxylate-d4; Dimethyl p-Phthalate-d4; Dimethyl Terephthalate-d4; Methyl 4-(Carbomethoxy)benzoate-d4; Methyl p-(Methoxycarbonyl)benzoate-d4; NSC 3503-d4; 1,4-Benzenedicarboxylic Acid-d4 Dimethyl Ester; 对苯二甲酸二甲酯-2,3,5,6-d4

Database IDs

• MDL Number: MFCD00182544
• PubChem SID: 162233975; 24874830
• PubChem CID: 12241382

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: 19.233244 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Off-White Solid
• Melting Point: 139-141 °C(lit.)
• Mass Shift: M+4

Safety Information

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

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 198.14 by atom % calculation
• Empirical Formula (Hill Notation): C10D4H6O4

DETAILS

Sigma Aldrich - 617172

Packaging
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.