3-[(1,2-13C2)ethyl](1,2,4,5-13C4)pentan-3-ol

• ChemBase ID: 136451
• Molecular Formular: C7H16O
• Molecular Mass: 122.15726903
• Monoisotopic Mass: 122.14024416
• SMILES: [13CH3][13CH2]C([13CH2][13CH3])([13CH2][13CH3])O
• Canonical SMILES: [13CH3][13CH2]C([13CH2][13CH3])([13CH2][13CH3])O
• InChI: InChI=1S/C7H16O/c1-4-7(8,5-2)6-3/h8H,4-6H2,1-3H3/i1+1,2+1,3+1,4+1,5+1,6+1
• InChIKey: XKIRHOWVQWCYBT-IDEBNGHGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1,2-^1^3C₂)ethyl](1,2,4,5-^1^3C₄)pentan-3-ol
• IUPAC Traditional name: 3-[(1,2-^1^3C₂)ethyl](1,2,4,5-^1^3C₄)pentan-3-ol
• Synonyms: 3-Ethyl-13C2-3-pentanol-1,2,4,5-13C4

Database IDs

• MDL Number: MFCD19686995
• PubChem SID: 162230721
• PubChem CID: 71309823

CALCULATED PROPERTIES

• Acid pKa: 19.555763
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1029496
• LogD (pH = 7.4): 2.1029499
• Log P: 2.1029499
• Molar Refractivity: 35.6389 cm^3
• Polarizability: 14.24668 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 141 °C/743 mmHg(lit.)
• Flash Point: 100.4 °F; 38 °C
• Density: 0.866 g/mL at 25 °C
• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 10-37/38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 122.10 by atom % calculation
• Linear Formula: (13C2H5)3COH

DETAILS

Sigma Aldrich - 739510

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.