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

• ChemBase ID: 135353
• Molecular Formular: C10H10O4
• Molecular Mass: 196.16930968
• Monoisotopic Mass: 196.06461848
• SMILES: CO[13C](=O)c1ccc(cc1)[13C](=O)OC
• Canonical SMILES: CO[13C](=O)c1ccc(cc1)[13C](=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/i9+1,10+1
• InChIKey: WOZVHXUHUFLZGK-OJJJIBSVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethyl benzene-1,4-dicarboxylate
• IUPAC Traditional name: dimethyl terephthalate
• Synonyms: Dimethyl terephthalate-1-13C; 对苯二甲酸二甲酯-α,α′-13C2

Database IDs

• PubChem SID: 162229627
• PubChem CID: 71309233

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

• Melting Point: 139-141 °C(lit.)
• Flash Point: 141 °C; 285.8 °F
• Mass Shift: M+2

Safety Information

• German water hazard class: 3

Product Information

• Purity: 99% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 195.17 by atom % calculation
• Empirical Formula (Hill Notation): 13C1C9H10O4

DETAILS

Sigma Aldrich - 606480

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.