1-(furan-2-yl)but-3-en-1-ol

• ChemBase ID: 138874
• Molecular Formular: C8H10O2
• Molecular Mass: 138.1638
• Monoisotopic Mass: 138.06807956
• SMILES: C=CCC(c1ccco1)O
• Canonical SMILES: C=CCC(c1ccco1)O
• InChI: InChI=1S/C8H10O2/c1-2-4-7(9)8-5-3-6-10-8/h2-3,5-7,9H,1,4H2
• InChIKey: LCSKPZJIQPMRAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-yl)but-3-en-1-ol
• IUPAC Traditional name: 1-(furan-2-yl)but-3-en-1-ol
• Synonyms: 4-(2-Furyl)-1-buten-4-ol; 4-(2-呋喃基)-1-丁烯-4-醇

Database IDs

• CAS Number: 6398-51-2
• MDL Number: MFCD03093935
• PubChem SID: 24878113; 162233125
• PubChem CID: 253052

CALCULATED PROPERTIES

• Acid pKa: 13.370412
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3458208
• LogD (pH = 7.4): 1.3458203
• Log P: 1.3458208
• Molar Refractivity: 38.8527 cm^3
• Polarizability: 14.930411 Å^3
• Polar Surface Area: 33.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 204-205 °C(lit.)
• Flash Point: 185 °F; 85 °C
• Density: 1.06 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.492(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H10O2