3-ethoxy-3-oxo(1,2,3-13C3)propanoic acid

• ChemBase ID: 136431
• Molecular Formular: C5H8O4
• Molecular Mass: 135.09258451
• Monoisotopic Mass: 135.05232325
• SMILES: CCO[13C](=O)[13CH2][13C](=O)O
• Canonical SMILES: CCO[13C](=O)[13CH2][13C](=O)O
• InChI: InChI=1S/C5H8O4/c1-2-9-5(8)3-4(6)7/h2-3H2,1H3,(H,6,7)/i3+1,4+1,5+1
• InChIKey: HGINADPHJQTSKN-FRSWOAELSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-3-oxo(1,2,3-^1^3C₃)propanoic acid
• IUPAC Traditional name: 3-ethoxy-3-oxo(1,2,3-^1^3C₃)propanoic acid
• Synonyms: Mono-ethyl malonate-1,2,3-13C3; Propanedioic Acid Monoethyl Ester-13C3; (Ethoxycarbonyl)acetic Acid-13C3; 3-Ethoxy-3-oxopropanoic Acid-13C3; Mono-Ethyl Malonate-1,2,3-13C3

Database IDs

• CAS Number: 1189981-54-1
• MDL Number: MFCD04039630
• PubChem SID: 162230701
• PubChem CID: 45039957

CALCULATED PROPERTIES

• Acid pKa: 3.917031
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4176992
• LogD (pH = 7.4): -3.0331244
• Log P: 0.17158474
• Molar Refractivity: 28.5055 cm^3
• Polarizability: 11.39605 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Pale Brown Liquid
• Boiling Point: 106.5 °C/3 mmHg(lit.); 106.5°C@3mmHg
• Density: 1.144 g/mL at 25 °C
• Mass Shift: M+3

Safety Information

• Storage Condition: -20°C Freezer
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 135.06 by atom % calculation
• Linear Formula: HO213C13CH213CO2C2H5

DETAILS

Sigma Aldrich - 736279

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.