5-HEXEN-1-OL CAS#: 821-41-0; ChemWhat Code: 59339
Identification
| Product Name | 5-HEXEN-1-OL |
| IUPAC Name | hex-5-en-1-ol |
| Molecular Structure |  |
| CAS Registry Number | 821-41-0 |
| EINECS Number | 212-477-4 |
| Beilstein Registry Number | 1236458 |
| Synonyms | 5-Hexen-1-ol 821-41-0 Hex-5-en-1-ol 1-Hexen-6-ol 5-Hexenol 5-Hexene-1-ol MFCD00002981 57PD1RF6G7 5-Hexen-1-ol, 98% UNII-57PD1RF6G7 5-hexanol EINECS 212-477-4 6-hydroxy-1-hexene hex-1-en-6-ol AI3-34797 5-HEXENOL [FHFI] 1-HEXENE-6-OL SCHEMBL41920 HO(CH2)4CH=CH2 DTXSID2074950 FEMA NO. 4351 BCP03575 BBL102594 STL556397 AKOS009156957 CS-W013711 HY-W012995 BP-31163 MS-20464 SY020861 AM20100796 H0653 NS00022817 EN300-98901 A840257 Q-200543 Q27261513 InChI=1/C6H12O/c1-2-3-4-5-6-7/h2,7H,1,3-6H |
| Molecular Formula | C6H12O |
| Molecular Weight | 100.16 |
| InChI | InChI=1S/C6H12O/c1-2-3-4-5-6-7/h2,7H,1,3-6H2 |
| InChI Key | UIZVMOZAXAMASY-UHFFFAOYSA-N |
| Isomeric SMILES | C=CCCCCO |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| CN117586106 | Method for synthesizing alkyl aryl ether | 2024 |
| US2021/47254 | METHOD FOR CONVERTING HYDROXYL GROUP OF ALCOHOL | 2021 |
| CN112939807 | PYRROLO[1,2-b]PYRIDAZINE DERIVATIVES | 2021 |
| CN112047816 | Method for synthesizing ether by catalyzing alcohol through trimethyl halosilane | 2020 |
| KR102037409 | Noble selenium ring compounds and manufacturing method for the same | 2019 |
Physical Data
| Appearance | Colorless to light yellow transparent liquid |
| Boiling Point, °C | Pressure (Boiling Point), Torr |
| 65 | 18 |
| 72 – 73 | 25 |
| 75 – 77 | 20 |
| 64 – 67 | 14 |
| 140 – 142 | 8 – 10 |
| 125 | |
| 62 – 63 | 12 |
| Density, g·cm-3 | Reference Temperature, °C | Measurement Temperature, °C |
| 0.855 | 4 | 18 |
| 0.835 | 4 | 23 |
| 0.849 | 4 | 15 |
| 0.855 | 4 | 9 |
| 0.834 | 4 | 23.5 |
| Description (Association (MCS)) | Temperature (Association (MCS)), °C | Partner (Association (MCS)) |
| Adsorption | 35 – 55 | quartz sand |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Temperature (NMR Spectroscopy), °C | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts, Spectrum | 1H | chloroform-d1 | ||
| Chemical shifts, Spectrum | 13C | chloroform-d1 | ||
| Chemical shifts, Spectrum | 1H | chloroform-d1 | ||
| Chemical shifts, Spectrum | 1H | dimethylsulfoxide-d6 | 22.04 | 400 |
| Chemical shifts, Spectrum | 13C | chloroform-d1 | 23.84 | 100 |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) |
| Bands | |
| Bands | |
| Bands | neat (no solvent) |
| Bands | neat (no solvent) |
| Description (UV/VIS Spectroscopy) |
| Absorption maxima |
Route of Synthesis (ROS)
| Conditions | Yield |
| With 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) |   |
| Signal | Danger |
| GHS Hazard Statements | H226 (49.02%): Flammable liquid and vapor [Warning Flammable liquids] H314 (73.86%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H318 (42.48%): Causes serious eye damage [Danger Serious eye damage/eye irritation] |
| Precautionary Statement Codes | P210, 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
| Transportation | Under room temperature away from light |
| HS Code | |
| Storage | Under room temperature away from light |
| Shelf Life | 1 year |
| Market Price |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 100.161 |
| logP | 1.623 |
| HBA | 1 |
| HBD | 1 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 20.23 |
| Rotatable Bond (RotB) | 4 |
| Matching Veber Rules | 2 |
| Use Pattern |
| 5-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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Approved Manufacturers | |
| Caming Pharmaceutical Limited | http://www.caming.com/ |
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