1,4-dimethyl (2H4)butanedioate

• ChemBase ID: 145249
• Molecular Formular: C6H10O4
• Molecular Mass: 146.1412
• Monoisotopic Mass: 146.0579088
• SMILES: C(C(=O)OC)CC(=O)OC
• Canonical SMILES: COC(=O)CCC(=O)OC
• InChI: InChI=1S/C6H10O4/c1-9-5(7)3-4-6(8)10-2/h3-4H2,1-2H3
• InChIKey: MUXOBHXGJLMRAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethyl (^2H₄)butanedioate
• IUPAC Traditional name: 1,4-dimethyl (^2H₄)butanedioate
• Synonyms: Dimethyl butanedioate-2,2,3,3-d4; Dimethyl succinate-2,2,3,3-d4; 丁二酸二甲酯-2,2,3,3-d4; 琥珀酸二甲酯-2,2,3,3-d4

Database IDs

• CAS Number: 30994-23-1
• MDL Number: MFCD00190428
• PubChem SID: 24872729; 162239457
• PubChem CID: 12240018

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.106694855
• LogD (pH = 7.4): -0.106694855
• Log P: -0.106694855
• Molar Refractivity: 33.0752 cm^3
• Polarizability: 13.4318905 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 18-19 °C(lit.)
• Boiling Point: 200 °C(lit.)
• Density: 1.148 g/mL at 25 °C
• Refractive Index: n20/D 1.419(lit.)
• Mass Shift: M+4

Safety Information

• German water hazard class: 1

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 150.09 by atom % calculation
• Linear Formula: CH3O2CCD2CD2CO2CH3

DETAILS

Sigma Aldrich - 492248

Packaging
5 g 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.