(1-13C)ethan-1-ol

• ChemBase ID: 135952
• Molecular Formular: C2H6O
• Molecular Mass: 47.06109484
• Monoisotopic Mass: 47.04521965
• SMILES: C[13CH2]O
• Canonical SMILES: C[13CH2]O
• InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3/i2+1
• InChIKey: LFQSCWFLJHTTHZ-VQEHIDDOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-^1^3C)ethan-1-ol
• IUPAC Traditional name: (1-^1^3C)ethanol
• Synonyms: Ethyl alcohol-1-13C; Ethanol-1-13C; Ethyl alcohol-1-13C,1,1,2,2,2-d5; Ethanol-1-13C,d5; 酒精-1-13C; 乙醇-1-13C

Database IDs

• CAS Number: 14742-23-5
• MDL Number: MFCD19704781; MFCD00003560
• PubChem SID: 162230223; 24859449
• PubChem CID: 12201684

CALCULATED PROPERTIES

• Acid pKa: 16.470615
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.1617691
• LogD (pH = 7.4): -0.1617691
• Log P: -0.1617691
• Molar Refractivity: 13.0099 cm^3
• Polarizability: 5.037121 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -114 °C(lit.)
• Boiling Point: 78 °C(lit.)
• Flash Point: 14 °C; 57.2 °F
• Density: 0.806 g/mL at 25 °C; 0.890 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.362(lit.)
• Mass Shift: M+1; M+6

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: 1170
• German water hazard class: 1; 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11
• Safety Statements: 16; 7-16
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225; H225-H315-H335
• GHS Precautionary statements: P210; P210-P261
• RID/ADR: UN 1170 3/PG 2

Product Information

• Concentration: 95% in H2O
• Isotopic Purity: 98 atom % D; 99 atom % 13C
• Mol. Weight: mol wt 47.06 by atom % calculation; mol wt 51.98 by atom % calculation
• Linear Formula: CD313CD2OH; CH313CH2OH

DETAILS

Sigma Aldrich - 603481

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.

Sigma Aldrich - 324523

Packaging
1 g in ampule
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.

Sigma Aldrich - 735469

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.