IdentificationPhysical DataSpectraRoute of Synthesis (ROS)Safety and HazardsOther Data
Identification
Product Name5-HEXEN-1-OLIUPAC Namehex-5-en-1-olMolecular StructureCAS Registry Number 821-41-0EINECS Number212-477-4Beilstein Registry Number1236458Synonyms5-Hexen-1-ol821-41-0Hex-5-en-1-ol1-Hexen-6-ol5-Hexenol5-Hexene-1-olMFCD0000298157PD1RF6G75-Hexen-1-ol, 98%UNII-57PD1RF6G75-hexanolEINECS 212-477-46-hydroxy-1-hexenehex-1-en-6-olAI3-347975-HEXENOL 1-HEXENE-6-OLSCHEMBL41920HO(CH2)4CH=CH2DTXSID2074950FEMA NO. 4351BCP03575BBL102594STL556397AKOS009156957CS-W013711HY-W012995BP-31163MS-20464SY020861AM20100796H0653NS00022817EN300-98901A840257Q-200543Q27261513InChI=1/C6H12O/c1-2-3-4-5-6-7/h2,7H,1,3-6HMolecular FormulaC6H12OMolecular Weight100.16InChIInChI=1S/C6H12O/c1-2-3-4-5-6-7/h2,7H,1,3-6H2InChI KeyUIZVMOZAXAMASY-UHFFFAOYSA-NIsomeric SMILESC=CCCCCO
Patent InformationPatent IDTitlePublication DateCN117586106Method for synthesizing alkyl aryl ether2024US2021/47254METHOD FOR CONVERTING HYDROXYL GROUP OF ALCOHOL2021CN112939807PYRROLOPYRIDAZINE DERIVATIVES2021CN112047816Method for synthesizing ether by catalyzing alcohol through trimethyl halosilane2020KR102037409Noble selenium ring compounds and manufacturing method for the same2019
Physical Data
AppearanceColorless to light yellow transparent liquid
Boiling Point, °CPressure (Boiling Point), Torr651872 - 732575 - 772064 - 6714140 - 1428 - 1012562 - 6312
Density, g·cm-3Reference Temperature, °CMeasurement Temperature, °C0.8554180.8354230.8494150.855490.834423.5
Description (Association (MCS))Temperature (Association (MCS)), °CPartner (Association (MCS))Adsorption35 - 55quartz sand
Spectra
Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Temperature (NMR Spectroscopy), °C Frequency (NMR Spectroscopy), MHzChemical shifts, Spectrum1Hchloroform-d1Chemical shifts, Spectrum13Cchloroform-d1Chemical shifts, Spectrum1Hchloroform-d1Chemical shifts, Spectrum1Hdimethylsulfoxide-d622.04400Chemical shifts, Spectrum13Cchloroform-d123.84100
Description (IR Spectroscopy)Solvent (IR Spectroscopy)BandsBandsBandsneat (no solvent)Bandsneat (no solvent)
Description (UV/VIS Spectroscopy)Absorption maxima
Route of Synthesis (ROS)
Route of Synthesis (ROS) of 5-HEXEN-1-OL CAS# 821-41-0
ConditionsYieldWith tris(para-trifluoromethyl)phenyl phosphine; trans-dichloro-bis(ethene)(μ-dichloro)diplatinum(II) In 1,1,2,2-tetrachloroethane at 70℃;92%With ytterbium(III) triflate at 120℃; Inert atmosphere; Ionic liquid;88%With 1-ethyl-3-methylimidazolium triflate; ytterbium(III) triflate at 120℃; Inert atmosphere; regioselective reaction;88%
Safety and Hazards
Pictogram(s)SignalDangerGHS Hazard StatementsH226 (49.02%): Flammable liquid and vapor H314 (73.86%): Causes severe skin burns and eye damage H318 (42.48%): Causes serious eye damage Precautionary Statement CodesP210, P233, P240, P241, P242, P243, P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P321, P363, P370+P378, P403+P235, P405, and P501(The corresponding statement to each P-code can be found at the GHS Classification page.)
Other Data
TransportationUnder room temperature away from lightHS CodeStorageUnder room temperature away from lightShelf Life1 yearMarket Price
DruglikenessLipinski rules componentMolecular Weight100.161logP1.623HBA1HBD1Matching Lipinski Rules4Veber rules componentPolar Surface Area (PSA)20.23Rotatable Bond (RotB)4Matching Veber Rules2
Use Pattern5-Hexen-1-ol, as a chemical intermediate, plays an important role in the synthesis of other organic compounds. It can be used as a raw material for polymers used to make products such as coatings, plastics and rubber. And 5-hexen-1-ol is an important pharmaceutical intermediate.
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