(1S)-1-(furan-2-yl)ethan-1-ol

• ChemBase ID: 152024
• Molecular Formular: C6H8O2
• Molecular Mass: 112.12652
• Monoisotopic Mass: 112.0524295
• SMILES: C[C@@H](c1ccco1)O
• Canonical SMILES: C[C@@H](c1ccco1)O
• InChI: InChI=1S/C6H8O2/c1-5(7)6-3-2-4-8-6/h2-5,7H,1H3/t5-/m0/s1
• InChIKey: UABXUIWIFUZYQK-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(furan-2-yl)ethan-1-ol
• IUPAC Traditional name: (1S)-1-(furan-2-yl)ethanol
• Synonyms: (1S)-1-(furan-2-yl)ethan-1-ol; (S)-(-)-α-Methylfuran-2-methanol; (S)-(-)-2-Furyl methyl carbinol; (S)-(-)-1-(2-Furyl)ethanol; (S)-(-)-α-甲基呋喃-2-甲醇; (S)-(-)-2-呋喃基甲基甲醇; (S)-(-)-1-(2-呋喃基)乙醇

Database IDs

• CAS Number: 85828-09-7
• MDL Number: MFCD00077774
• Beilstein Number: 4665087
• PubChem SID: 162246170; 24871792
• PubChem CID: 6933329

CALCULATED PROPERTIES

• Acid pKa: 13.695033
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.68271774
• LogD (pH = 7.4): 0.6827175
• Log P: 0.68271774
• Molar Refractivity: 29.6836 cm^3
• Polarizability: 11.503074 Å^3
• Polar Surface Area: 33.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 60-61 °C/8 mmHg(lit.)
• Flash Point: >110 °C; >230 °F
• Density: 1.078 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.479
• Optical Rotation: [α]20/D -23.5±1°, c = 6% in ethanol
• Hydrophobicity(logP): 0.589

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ≥99.0% (sum of enantiomers, GC); 95%
• Contains: ~0.05% hydroquinone as stabilizer
• Empirical Formula (Hill Notation): C6H8O2

DETAILS

Sigma Aldrich - 48188

Caution
may discolor to brown on storage
Other Notes
Chiral building block used in the synthesis of L-daunosamine and related amino sugars1
Packaging
1 mL in glass bottle