2-hydroxy-2-(13C)methyl(1,2,3-13C3)propanoic acid

• ChemBase ID: 135609
• Molecular Formular: C4H8O3
• Molecular Mass: 108.07513935
• Monoisotopic Mass: 108.06076347
• SMILES: [13CH3][13C]([13CH3])([13C](=O)O)O
• Canonical SMILES: O[13C](=O)[13C](O)([13CH3])[13CH3]
• InChI: InChI=1S/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6)/i1+1,2+1,3+1,4+1
• InChIKey: BWLBGMIXKSTLSX-JCDJMFQYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-2-(^1^3C)methyl(1,2,3-^1^3C₃)propanoic acid
• IUPAC Traditional name: 2-hydroxy-2-(^1^3C)methyl(1,2,3-^1^3C₃)propanoic acid
• Synonyms: 2-Hydroxyisobutyric acid-13C4; 2-羟基异丁酸-13C4

Database IDs

• CAS Number: 1313734-75-6
• MDL Number: MFCD09842702
• PubChem SID: 162229883
• PubChem CID: 71309334

CALCULATED PROPERTIES

• Acid pKa: 3.9484217
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5981236
• LogD (pH = 7.4): -3.2269664
• Log P: -0.039063632
• Molar Refractivity: 23.5531 cm^3
• Polarizability: 9.344846 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76-80 °C
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37/38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % 13C
• Linear Formula: 13CH313C(OH)13CH313COOH

DETAILS

Sigma Aldrich - 675261

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.