1-Heptyn-3-ol

Base Information

• Chemical Name: 1-Heptyn-3-ol
• CAS No.: 7383-19-9
• Molecular Formula: C7H12O
• Molecular Weight: 112.172
• Hs Code.: 29052900
• European Community (EC) Number: 616-022-4
• UNII: 49MA683SO6
• DSSTox Substance ID: DTXSID2022250
• Nikkaji Number: J99.896F
• Wikidata: Q27893900
• Mol file: 7383-19-9.mol

Synonyms:1-Heptyn-3-ol;7383-19-9;hept-1-yn-3-ol;AI3-37262;1-Heptyn-3-ol, (+/-)-;49MA683SO6;BUTYLETHYNYLCARBINOL;1-Heptyn-3-ol, 97%;3-HYDROXY-1-HEPTYNE;(+/-)-1-heptyn-3-ol;SCHEMBL487493;UNII-49MA683SO6;DTXSID2022250;MFCD00041597;AKOS009157577;AS-77907;LS-184958;FT-0607879;H0455;D90876;A837940;Q27893900

Chemical Property of 1-Heptyn-3-ol

Chemical Property:

• Appearance/Colour: clear colorless liquid
• Vapor Pressure: 1.14mmHg at 25°C
• Melting Point: -20.62°C (estimate)
• Refractive Index: n20/D 1.440
• Boiling Point: 154.8 °C at 760 mmHg
• PKA: 13.28±0.20(Predicted)
• Flash Point: 50.8 °C
• PSA: 20.23000
• Density: 0.892 g/cm³
• LogP: 1.17070
• Storage Temp.: 2-8°C
• Water Solubility.: Slightly soluble in water.
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 112.088815002
• Heavy Atom Count: 8
• Complexity: 87.8

Purity/Quality:

99% ^*data from raw suppliers

1-Heptyn-3-ol ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn,N
• Statements: 22
• Safety Statements: 61

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCC(C#C)O
• Uses: 1-Heptyn-3-ol, is used as an important raw material and intermediate used in organic Synthesis, pharmaceuticals, agrochemicals and dyestuff. It is also used in organic synthesis.

Technology Process of 1-Heptyn-3-ol

There total 39 articles about 1-Heptyn-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: 91.0%

(+/-)-1-(trimethylsilyl)hept-1-yn-3-ol (75045-85-1) → hept-1-yn-3-ol (7383-19-9)

Guidance literature:

With methanol; potassium carbonate; In dichloromethane; at 20 ℃;

DOI:10.1039/c8ob00731d

Reference yield: 83.0%

pentanal (110-62-3) + lithium acetylide-ethylenediamine complex (1216963-74-4) → hept-1-yn-3-ol (7383-19-9)

Guidance literature:

In dimethyl sulfoxide; at 20 ℃;

DOI:10.1016/j.tetlet.2013.12.089

Reference yield: 75.0%

C7H13ClO → (R)-1-heptyn-3-ol (51703-65-2,7383-19-9,51586-58-4,51703-66-3)

Guidance literature:

With n-butyllithium; diisopropylamine; In tetrahydrofuran; hexane; at -40 ℃; for 0.75h; Inert atmosphere;

DOI:10.1002/hlca.201000371

upstream raw materials:

n-butyl magnesium bromide

Propargylic aldehyde

pentanal

sodium acetylide

Downstream raw materials:

(E)-1-(dimethyl(phenyl)silyl)hept-1-en-3-ol

2-(Dimethyl-phenyl-silanyl)-hept-1-en-3-ol

(R)-1-heptyn-3-ol

(S)-(-)-1-heptyn-3-ol

Refernces

• 1、 Fu, Rui,Liu, Yu,Wu, Tao,Zhang, Xinyu,Zhu, Yang,Luo, Jiangbin,Zhang, Zhengyu,Jiang, Yaojia. "Metal-free synthesis of β-aminoketones by the reductive hydroamination of ynones". supporting information. p. 3525 - 3528. Retrieved 2022/03/31.
• 2、 Narczyk, Aleksandra,Pieczykolan, Micha?,Stecko, Sebastian. "The synthesis of non-racemic β-alkyl-β-aryl-disubstituted allyl alcohols and their transformation into allylamines and amino acids bearing a quaternary stereocenter". . p. 3921 - 3946. Retrieved 2018/06/08.