pent-4-en-1-ol

• ChemBase ID: 110829
• Molecular Formular: C5H10O
• Molecular Mass: 86.1323
• Monoisotopic Mass: 86.07316494
• SMILES: OCCCC=C
• Canonical SMILES: OCCCC=C
• InChI: InChI=1S/C5H10O/c1-2-3-4-5-6/h2,6H,1,3-5H2
• InChIKey: LQAVWYMTUMSFBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pent-4-en-1-ol
• IUPAC Traditional name: 4-penten-1-ol
• Synonyms: 4-PENTEN-1-OL; 4-Penten-1-ol; 2-Allylethyl alcohol; pent-4-en-1-ol; 5-Hydroxy-1-pentene; 4-Pentenyl Alcohol; 4-Pentenol; NSC 97503; 4-戊烯-1-醇; 2-烯丙基乙醇

Database IDs

• CAS Number: 821-09-0
• EC Number: 212-473-2
• MDL Number: MFCD00002975
• Beilstein Number: 1560163
• PubChem SID: 24887103; 24847020; 24887104; 162097048
• PubChem CID: 13181

CALCULATED PROPERTIES

• Log P: 0.94590265
• Molar Refractivity: 26.78 cm^3
• Polarizability: 10.3193655 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 16.96128
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.9459026
• LogD (pH = 7.4): 0.94590265

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ether
• Apperance: Colourless Liquid
• Boiling Point: 134-137 °C(lit.); 134-137°C
• Flash Point: 118.4 °F; 43°C(109°F); 48 °C
• Density: 0.834 g/mL at 25 °C(lit.); 0.840
• Refractive Index: 1.4300; n20/D 1.429; n20/D 1.429(lit.); n20/D 1.430
• Hydrophobicity(logP): 0.868

Safety Information

• UN Number: 1987; UN1987
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10
• Safety Statements: 7-33-43-60
• TSCA Listed: 否
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A
• 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: ≥97.0% (GC); ≥99.0% (GC); 95%; 98+%; 99%
• Grade: puriss.; purum
• Linear Formula: CH2=CH(CH2)3OH

DETAILS

MP Biomedicals - 05216507

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 111279

Application
The derived sulfamate ester prepared from chlorosulfonyl isocycanate (142662) undergoes an enantioselective, copper-catalyzed, intramolecular azridination.1
Packaging
1, 10, 50 g in glass bottle

Sigma Aldrich - 77020

Other Notes
Preparation of pentenyl ribosides, protected carbohydrates for nucleoside synthesis1

Toronto Research Chemicals - P274500

A reagent used in carbohydrate chemistry for n-Pentenyl Glycoside methodology for the rapid assembly of homoglycans exemplified with the nonasaccharide component of a high-mannose glycoprotein.

REFERENCES

• Mootoo, D.R., et al.: J. Am. Chem. Soc., 110, 5583 (1988)
• Merritt, R.J., et al.: J. Am. Chem. Soc., 114, 8334 (1992)