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

• ChemBase ID: 144994
• Molecular Formular: C10H10O4
• Molecular Mass: 194.184
• Monoisotopic Mass: 194.0579088
• SMILES: c1ccc(c(c1)C(=O)OC)C(=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 (^2H₄)benzene-1,2-dicarboxylate
• IUPAC Traditional name: 1,2-dimethyl (^2H₄)phthalate
• Synonyms: Dimethyl phthalate-3,4,5,6-d4; 邻苯二甲酸二甲酯-3,4,5,6-d4

Database IDs

• CAS Number: 93951-89-4
• MDL Number: MFCD00144144
• PubChem SID: 162239204; 24872731
• PubChem CID: 45052096

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: 19.232119 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 2 °C(lit.)
• Boiling Point: 282 °C(lit.)
• Density: 1.214 g/mL at 25 °C
• Refractive Index: n20/D 1.515(lit.)
• Mass Shift: M+4

Safety Information

• German water hazard class: 1

Product Information

• Grade: analytical standard, for environmental analysis
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 198.14 by atom % calculation
• Linear Formula: C6D4(CO2CH3)2

DETAILS

Sigma Aldrich - 492256

Packaging
100 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.