3-(13C)methyl(2,4-13C2)pent-2-enedioic acid

• ChemBase ID: 135998
• Molecular Formular: C6H8O4
• Molecular Mass: 147.10328451
• Monoisotopic Mass: 147.05232325
• SMILES: [13CH3]/C(=[13CH]\C(=O)O)/[13CH2]C(=O)O
• Canonical SMILES: OC(=O)[13CH2]/C(=[13CH]/C(=O)O)/[13CH3]
• InChI: InChI=1S/C6H8O4/c1-4(2-5(7)8)3-6(9)10/h2H,3H2,1H3,(H,7,8)(H,9,10)/i1+1,2+1,3+1
• InChIKey: WKRBKYFIJPGYQC-VMIGTVKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(^1^3C)methyl(2,4-^1^3C₂)pent-2-enedioic acid
• IUPAC Traditional name: 3-(^1^3C)methyl(2,4-^1^3C₂)pent-2-enedioic acid
• Synonyms: 3-Methyl-13C-2-pentenedioic acid-2,4-13C2; 3-Methyl-13C-glutaconic acid-2,4-13C2; 3-甲基-13C-2-戊烯二酸-2,4-13C2; 3-甲基-13C-戊烯二酸-2,4-13C2

Database IDs

• MDL Number: MFCD12546022
• PubChem SID: 162230269
• PubChem CID: 71309533

CALCULATED PROPERTIES

• Acid pKa: 3.854151
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.252981
• LogD (pH = 7.4): -5.655749
• Log P: 0.28727046
• Molar Refractivity: 33.5133 cm^3
• Polarizability: 12.716628 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+3

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 147.08 by atom % calculation
• Empirical Formula (Hill Notation): C313C3H8O4

DETAILS

Sigma Aldrich - 702250

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.