3-[(2-13C)ethyl](1,3,5-13C3)pentan-3-ol

• ChemBase ID: 136589
• Molecular Formular: C7H16O
• Molecular Mass: 120.17195935
• Monoisotopic Mass: 120.13353448
• SMILES: [13CH3]C[13C](C[13CH3])(C[13CH3])O
• Canonical SMILES: [13CH3]C[13C](C[13CH3])(C[13CH3])O
• InChI: InChI=1S/C7H16O/c1-4-7(8,5-2)6-3/h8H,4-6H2,1-3H3/i1+1,2+1,3+1,7+1
• InChIKey: XKIRHOWVQWCYBT-LGKVPWJVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-^1^3C)ethyl](1,3,5-^1^3C₃)pentan-3-ol
• IUPAC Traditional name: 3-[(2-^1^3C)ethyl](1,3,5-^1^3C₃)pentan-3-ol
• Synonyms: Triethylcarbinol-(ethyl-2-13C-pentanol-1,3,5-13C3); 3-Ethyl-2-13C-3-pentanol-1,3,5-13C3

Database IDs

• MDL Number: MFCD20264892
• PubChem SID: 162230859
• PubChem CID: 71309931

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: 0.852 g/mL at 25 °C
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 10-22-37/38-41
• 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 120.13 by atom % calculation
• Empirical Formula (Hill Notation): 13C4C3H16O

DETAILS

Sigma Aldrich - 749028

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.