1,4-dimethyl (2H2)but-2-enedioate

• ChemBase ID: 136306
• Molecular Formular: C6H8O4
• Molecular Mass: 144.12532
• Monoisotopic Mass: 144.04225874
• SMILES: C(=CC(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)C=CC(=O)OC
• InChI: InChI=1S/C6H8O4/c1-9-5(7)3-4-6(8)10-2/h3-4H,1-2H3/b4-3+
• InChIKey: LDCRTTXIJACKKU-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethyl (^2H₂)but-2-enedioate
• IUPAC Traditional name: 1,4-dimethyl (^2H₂)but-2-enedioate
• Synonyms: Dimethyl fumarate-2,3-d2; 富马酸二甲酯-2,3-d2

Database IDs

• MDL Number: MFCD08704934
• PubChem SID: 162230576
• PubChem CID: 12201064

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.71754044
• LogD (pH = 7.4): 0.71754044
• Log P: 0.71754044
• Molar Refractivity: 34.1452 cm^3
• Polarizability: 13.178893 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102-106 °C(lit.)
• Boiling Point: 192-193 °C(lit.)
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 21-38-41-43
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H312-H315-H317-H318
• GHS Precautionary statements: P280-P305 + P351 + P338

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 146.10 by atom % calculation
• Linear Formula: CH3OCOCD=CDCOOCH3

DETAILS

Sigma Aldrich - 729361

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.