(1,2,3,4,5-13C5)pentane-1,2,3,4,5-pentol

• ChemBase ID: 136592
• Molecular Formular: C5H12O5
• Molecular Mass: 157.10905419
• Monoisotopic Mass: 157.08524767
• SMILES: [13CH2]([13CH]([13CH]([13CH]([13CH2]O)O)O)O)O
• Canonical SMILES: O[13CH2][13CH]([13CH]([13CH]([13CH2]O)O)O)O
• InChI: InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/i1+1,2+1,3+1,4+1,5+1
• InChIKey: HEBKCHPVOIAQTA-CVMUNTFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2,3,4,5-^1^3C₅)pentane-1,2,3,4,5-pentol
• IUPAC Traditional name: (1,2,3,4,5-^1^3C₅)pentane-1,2,3,4,5-pentol
• Synonyms: Xylite-13C5; Xylitol-13C5

Database IDs

• PubChem SID: 162230862
• PubChem CID: 71309933

CALCULATED PROPERTIES

• Acid pKa: 12.760078
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): -3.099684
• LogD (pH = 7.4): -3.099686
• Log P: -3.099684
• Molar Refractivity: 32.4411 cm^3
• Polarizability: 13.261178 Å^3
• Polar Surface Area: 101.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94-97 °C(lit.)
• Mass Shift: M+5

Safety Information

• German water hazard class: 2

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 157.06 by atom % calculation
• Linear Formula: HO13CH2[13CH(OH)]313CH2OH

DETAILS

Sigma Aldrich - 740934

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.