1-Hexen-3-OL

Base Information

• Chemical Name: 1-Hexen-3-OL
• CAS No.: 4798-44-1
• Deprecated CAS: 67928-93-2
• Molecular Formula: C6H12O
• Molecular Weight: 100.161
• Hs Code.: 2905.20
• European Community (EC) Number: 225-355-0
• NSC Number: 89701
• UNII: Q5O8U05965
• DSSTox Substance ID: DTXSID1022219
• Nikkaji Number: J1.831G
• Wikidata: Q27287030
• Metabolomics Workbench ID: 44912
• ChEMBL ID: CHEMBL2270634
• Mol file: 4798-44-1.mol

Synonyms:1-HEXEN-3-OL;Hex-1-en-3-ol;4798-44-1;Propylvinylcarbinol;3-Hydroxy-1-hexene;1-Vinylbutanol;Propyl vinyl carbinol;Vinyl propyl carbinol;1-Vinylbutan-1-ol;FEMA No. 3608;EINECS 225-355-0;NSC 89701;AI3-28612;UNII-Q5O8U05965;MFCD00004581;NSC-89701;Q5O8U05965;1-Hexene-3-ol;Hexen-3-ol;1-Hexen-3-ol, 98%;1-PROPYLALLYL ALCOHOL;SCHEMBL187270;CHEMBL2270634;DTXSID1022219;1-HEXEN-3-OL [FHFI];BVOSSZSHBZQJOI-UHFFFAOYSA-;FEMA 3608;CHEBI:173346;1-Hexen-3-ol, analytical standard;hex - 1 - en - 3 - ol;NSC89701;(+/-)-1-HEXEN-3-OL;AKOS009158911;LS-2800;1-HEXEN-3-OL, (+/-)-;SY048915;1-Hexen-3-ol, >=98%, stabilized, FG;CS-0188333;FT-0607888;H0659;D90922;EN300-227125;1-Hexen-3-ol stabilized with 0.1% alpha tocopherol;Q27287030

Chemical Property of 1-Hexen-3-OL

Chemical Property:

• Appearance/Colour: clear colorless to very slightly yellow liquid
• Vapor Pressure: 3.6mmHg at 25°C
• Melting Point: -15oC
• Refractive Index: 1.428
• Boiling Point: 133.9 °C at 760 mmHg
• PKA: 14.49±0.20(Predicted)
• Flash Point: 35 °C
• PSA: 20.23000
• Density: 0.83 g/cm³
• LogP: 1.33340
• Water Solubility.: INSOLUBLE
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 100.088815002
• Heavy Atom Count: 7
• Complexity: 50.1

Purity/Quality:

99% ^*data from raw suppliers

1-Hexen-3-ol >97.0%(GC) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R10:
• Hazard Codes: R10:
• Statements: 10
• Safety Statements: 16-29-33

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCCC(C=C)O
• Description: 1-hexen-3-ol belongs to the family of allylic alcohols which contain an alcohol group attached to the allyl functional group. It is naturally found in banana, French fried potato, mustard, black tea, salted and pickled plums, dill herb, cherimoya, and scallop. It has an ethereal, run like odor. It is used as a flavor agent in foods (e.g. condiments, gravies, meat products, seasoning flavors, snack foods, and soups).

Technology Process of 1-Hexen-3-OL

There total 45 articles about 1-Hexen-3-OL which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 100.0%

1-methylseleno-2-hexene (190662-66-9) → 1-hexene-3-ol (4798-44-1,67928-93-2)

Guidance literature:

With methanesulfonamide; AD-mix-β; In water; tert-butyl alcohol; at 0 ℃; for 24h;

DOI:10.1016/S0040-4039(97)00596-0

Reference yield: 99.0%

vinyl magnesium bromide (1826-67-1) + butyraldehyde (123-72-8) → 1-hexene-3-ol (4798-44-1,67928-93-2)

Guidance literature:

In tetrahydrofuran; at 0 ℃;

DOI:10.1016/S0040-4039(97)01475-5

Reference yield: 84.0%

trans-2,3-epoxyhexane (6124-91-0) → 1-hexene-3-ol (4798-44-1,67928-93-2)

Guidance literature:

With n-butyllithium; potassium tert-butylate; diisopropylamine; In tetrahydrofuran; at -50 ℃; for 20h;

DOI:10.1016/S0040-4020(01)82021-4

upstream raw materials:

vinylmagnesium chloride

butyraldehyde

vinyl magnesium bromide

n-propylmagnesium bromide

Downstream raw materials:

3-trimethylsiloxy-1-hexene

4-((E)-Hex-2-enyl)-2-phenyl-4-trifluoromethyl-4H-oxazol-5-one

4-propylbutanolide

(E)-2-hexenyl phenyl sulfone

Refernces

• 1、 Fu, Aixiao,Jiang, Shifeng,Liu, Qiang,Liu, Xiaoran,Liu, Xiuyun,Mu, Xindong,Sun, Mengqing,Wang, Xicheng,Xu, Guoqiang,Zhao, Lingling. "Tailoring Interfacial Lewis Acid-Basic Pair on ZnO/4Mg1ZrOx Allows Dehydrogenative α-Methylenation of Alcohols with Methanol to Allylic Alcohols". . . Retrieved 2020/10/07.
• 2、 Wu, Xiaowei,Ji, Haitao. "Ruthenium(II)-Catalyzed Regio- and Stereoselective C-H Allylation of Indoles with Allyl Alcohols". supporting information. p. 2224 - 2227. Retrieved 2018/04/30.