(1,2,3,4-13C4)butan-1-ol

• ChemBase ID: 136266
• Molecular Formular: C4H10O
• Molecular Mass: 78.09221935
• Monoisotopic Mass: 78.08658429
• SMILES: [13CH3][13CH2][13CH2][13CH2]O
• Canonical SMILES: [13CH3][13CH2][13CH2][13CH2]O
• InChI: InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3/i1+1,2+1,3+1,4+1
• InChIKey: LRHPLDYGYMQRHN-JCDJMFQYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2,3,4-^1^3C₄)butan-1-ol
• IUPAC Traditional name: (1,2,3,4-^1^3C₄)butan-1-ol
• Synonyms: Butyl-13C4 alcohol; 1-Butanol-13C4; 丁醇-13C4; 1-丁醇-13C4

Database IDs

• CAS Number: 1219589-18-0
• MDL Number: MFCD16621507
• PubChem SID: 162230537
• PubChem CID: 71309697

CALCULATED PROPERTIES

• Acid pKa: 16.954258
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.80532193
• LogD (pH = 7.4): 0.80532193
• Log P: 0.80532193
• Molar Refractivity: 22.1349 cm^3
• Polarizability: 8.715081 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 116-118 °C(lit.)
• Flash Point: 35 °C; 95 °F
• Density: 0.853 g/mL at 25 °C
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 10-37/38-41
• Safety Statements: 2-7/9-13-26-37/39-46
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 78.05 by atom % calculation
• Linear Formula: 13CH3(13CH2)3OH

DETAILS

Sigma Aldrich - 724998

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.