but-3-en-1-ol

• ChemBase ID: 137966
• Molecular Formular: C4H8O
• Molecular Mass: 72.10572
• Monoisotopic Mass: 72.05751488
• SMILES: C=CCCO
• Canonical SMILES: OCCC=C
• InChI: InChI=1S/C4H8O/c1-2-3-4-5/h2,5H,1,3-4H2
• InChIKey: ZSPTYLOMNJNZNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: but-3-en-1-ol
• IUPAC Traditional name: 3-buten-1-ol
• Synonyms: 1-Buten-4-ol; 1-Hydroxy-3-butene; 3-Butenyl Alcohol; 4-Hydroxy-1-butene; Homoallyl Alcohol; NSC 60194; β-Vinylethanol; 3-Buten-1-ol; Allylcarbinol; 3-Buten-1-ol; Allyl carbinol; 烯丙基甲醇; 3-丁烯-1-醇

Database IDs

• CAS Number: 627-27-0
• EC Number: 210-991-3
• MDL Number: MFCD00002959
• Beilstein Number: 1633504
• PubChem SID: 162232225; 24851505; 24873086
• PubChem CID: 69389

CALCULATED PROPERTIES

• Acid pKa: 16.933556
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.50133395
• LogD (pH = 7.4): 0.50133395
• Log P: 0.50133395
• Molar Refractivity: 22.179 cm^3
• Polarizability: 8.475043 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Clear Colorless Oil
• Boiling Point: 112-114 °C(lit.); 113-114°C
• Flash Point: 32°C(89°F); 33 °C; 91.4 °F
• Density: 0.838 g/mL at 25 °C(lit.); 0.841
• Refractive Index: 1.4210; n20/D 1.421(lit.); n20/D 1.422

Safety Information

• Storage Condition: Refrigerator
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1987; UN1987
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-36/37/38
• Safety Statements: 16-26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; 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
• RID/ADR: UN 1987 3/PG 3

Product Information

• Purity: ≥98%; ≥98.0% (GC); 96%; 98%; 98+%
• Grade: purum
• Linear Formula: CH2=CHCH2CH2OH

DETAILS

Sigma Aldrich - 496839

Application
Employed in a study of the Mn-catalyzed hydrohydrazination of olefins.1 Also used in a study of the conversion of propargylic acetates to ethers cataylzed by ferric chloride.2
Packaging
1 kg in glass bottle
25, 100, 500 g in glass bottle

Toronto Research Chemicals - B689990

3-Buten-1-ol is an aliphatic primary alcohol used as a reagent in organic synthesis.

REFERENCES

• Can be used to protect enolizable and base-sensitive carboxylic acids as their 3-butenyl esters which can be cleaved by ozonolysis, followed by treatment with DBU or triethylamine: Tetrahedron Lett., 30, 7317 (1989).