1,5-diethyl (1,2,3,4,5-13C5)pentanedioate

• ChemBase ID: 136007
• Molecular Formular: C9H16O4
• Molecular Mass: 193.18421419
• Monoisotopic Mass: 193.12163318
• SMILES: CCO[13C](=O)[13CH2][13CH2][13CH2][13C](=O)OCC
• Canonical SMILES: CCO[13C](=O)[13CH2][13CH2][13CH2][13C](=O)OCC
• InChI: InChI=1S/C9H16O4/c1-3-12-8(10)6-5-7-9(11)13-4-2/h3-7H2,1-2H3/i5+1,6+1,7+1,8+1,9+1
• InChIKey: OUWSNHWQZPEFEX-ODDIWHJLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-diethyl (1,2,3,4,5-^1^3C₅)pentanedioate
• IUPAC Traditional name: 1,5-diethyl (1,2,3,4,5-^1^3C₅)pentanedioate
• Synonyms: Diethyl glutarate-13C5; 戊二酸二乙酯-13C5

Database IDs

• MDL Number: MFCD08702970
• PubChem SID: 162230278
• PubChem CID: 71309540

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0514897
• LogD (pH = 7.4): 1.0514897
• Log P: 1.0514897
• Molar Refractivity: 47.1734 cm^3
• Polarizability: 18.894217 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 237 °C(lit.)
• Flash Point: 204.8 °F; 96 °C
• Density: 1.049 g/mL at 25 °C
• Mass Shift: M+5

Safety Information

• German water hazard class: 3

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 193.15 by atom % calculation
• Linear Formula: 13CH2(13CH213CO2C2H5)2

DETAILS

Sigma Aldrich - 655708

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.