1,4-diethyl (1,4-13C2)but-2-enedioate

• ChemBase ID: 135699
• Molecular Formular: C8H12O4
• Molecular Mass: 174.16378968
• Monoisotopic Mass: 174.08026854
• SMILES: CCO[13C](=O)/C=C/[13C](=O)OCC
• Canonical SMILES: CCO[13C](=O)/C=C/[13C](=O)OCC
• InChI: InChI=1S/C8H12O4/c1-3-11-7(9)5-6-8(10)12-4-2/h5-6H,3-4H2,1-2H3/i7+1,8+1
• InChIKey: IEPRKVQEAMIZSS-BFGUONQLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-diethyl (1,4-^1^3C₂)but-2-enedioate
• IUPAC Traditional name: 1,4-diethyl (1,4-^1^3C₂)but-2-enedioate
• Synonyms: Diethyl maleate-1,4-13C2; 马来酸二乙酯-1,4-13C2

Database IDs

• CAS Number: 1173097-75-0
• MDL Number: MFCD10566946
• PubChem SID: 162229972
• PubChem CID: 71309381

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4311564
• LogD (pH = 7.4): 1.4311564
• Log P: 1.4311564
• Molar Refractivity: 43.6424 cm^3
• Polarizability: 16.818705 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -10 °C
• Boiling Point: 225 °C
• Flash Point: 197.6 °F; 92 °C
• Density: 1.076 g/mL at 25 °C
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 174.16 by atom % calculation
• Linear Formula: C2H5O13COCH=CH13COOC2H5

DETAILS

Sigma Aldrich - 656941

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.