(1-13C)pentan-1-ol

• ChemBase ID: 135138
• Molecular Formular: C5H12O
• Molecular Mass: 89.14083484
• Monoisotopic Mass: 89.09216984
• SMILES: CCCC[13CH2]O
• Canonical SMILES: CCCC[13CH2]O
• InChI: InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3/i5+1
• InChIKey: AMQJEAYHLZJPGS-HOSYLAQJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-^1^3C)pentan-1-ol
• IUPAC Traditional name: (1-^1^3C)pentan-1-ol
• Synonyms: Amyl alcohol-1-13C; Pentyl alcohol-1-13C; 1-Pentanol-1-13C; 戊醇-1-13C; 正戊醇-1-13C; 1-戊醇-1-13C

Database IDs

• CAS Number: 58454-11-8
• MDL Number: MFCD00673663
• PubChem SID: 162229413
• PubChem CID: 12225307

CALCULATED PROPERTIES

• Acid pKa: 16.843948
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2498906
• LogD (pH = 7.4): 1.2498906
• Log P: 1.2498906
• Molar Refractivity: 26.7359 cm^3
• Polarizability: 10.557932 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -78 °C(lit.)
• Boiling Point: 136-138 °C(lit.)
• Flash Point: 120.2 °F; 49 °C
• Density: 0.820 g/mL at 25 °C
• Mass Shift: M+1

Safety Information

• German water hazard class: nwg
• Risk Statements: 10
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 89.14 by atom % calculation
• Linear Formula: CH3(CH2)313CH2OH

DETAILS

Sigma Aldrich - 603627

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.