3-Ethyl-1-pentyn-3-ol

Base Information

• Chemical Name: 3-Ethyl-1-pentyn-3-ol
• CAS No.: 6285-06-9
• Molecular Formula: C7H12O
• Molecular Weight: 112.172
• Hs Code.: 29052900
• European Community (EC) Number: 228-512-1
• NSC Number: 5588
• DSSTox Substance ID: DTXSID30212018
• Nikkaji Number: J69.509B
• Wikidata: Q72476593
• Mol file: 6285-06-9.mol

Synonyms:3-Ethyl-1-pentyn-3-ol;6285-06-9;3-Ethylpent-1-yn-3-ol;1-PENTYN-3-OL, 3-ETHYL-;Diethylethynylcarbinol;3-Pentanol, 3-ethynyl-;Diaethyl-aethenyl-carbinol [German];3-Aethyl-pentin-(1)-ol-(3);(1-Ethyl-1-hydroxypropyl)acetylene;NSC 5588;EINECS 228-512-1;BRN 1740944;3-Aethyl-pentin-(1)-ol-(3) [German];AI3-23405;d iethylethynylcarbinol;Diaethyl-aethenyl-carbinol;3-ethyl-pent-1-yn-3-ol;SCHEMBL235810;3-hydroxy-3-ethyl-1-pentyne;DTXSID30212018;NSC5588;NSC-5588;MFCD00014392;3-Ethyl-1-pentyn-3-ol, 98.0%;AKOS009156385;AS-30242;LS-102324;E0273;FT-0615645;EN300-195695;4-01-00-02254 (Beilstein Handbook Reference)

Chemical Property of 3-Ethyl-1-pentyn-3-ol

Chemical Property:

• Vapor Pressure: 3.03mmHg at 25°C
• Melting Point: -32.2°C
• Refractive Index: n20/D 1.439
• Boiling Point: 137.1 °C at 760 mmHg
• PKA: 13.34±0.29(Predicted)
• Flash Point: 37.8 °C
• PSA: 20.23000
• Density: 0.894 g/cm³
• LogP: 1.17070
• Water Solubility.: Not miscible in water.
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 112.088815002
• Heavy Atom Count: 8
• Complexity: 103

Purity/Quality:

99% ^*data from raw suppliers

3-Ethyl-1-pentyn-3-ol ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

Useful:

• Canonical SMILES: CCC(CC)(C#C)O
• Uses: 3-Ethyl-1-pentyn-3-ol is used in agrochemical, pharmaceutical and dyestuff field .

Technology Process of 3-Ethyl-1-pentyn-3-ol

There total 19 articles about 3-Ethyl-1-pentyn-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%

pentan-3-one (96-22-0) + acetylene (74-86-2,25067-58-7) → 3-ethyl-1-pentyn-3-ol (6285-06-9)

Guidance literature:

With potassium tert-butylate; In tetrahydrofuran; at 0 ℃;

DOI:10.1016/j.bmcl.2004.09.032

Reference yield: 75.0%

calcium carbide (75-20-7) + pentan-3-one (96-22-0) → 3-ethyl-1-pentyn-3-ol (6285-06-9)

Guidance literature:

With tetrabutyl ammonium fluoride; water; In dimethyl sulfoxide; at 20 ℃; for 5h; Inert atmosphere;

DOI:10.1021/acs.orglett.5b01219

Reference yield: 44.0%

pentan-3-one (96-22-0) + acetylenemagnesium bromide (4301-14-8) → 3-ethyl-1-pentyn-3-ol (6285-06-9)

Guidance literature:

In tetrahydrofuran; Heating;

upstream raw materials:

3-chloro-3-ethylpent-1-yne

3-ethyl-1-chloro-penta-1,2-diene

sodium acetylide

pentan-3-one

Downstream raw materials:

(E)-3-ethyl-3-penten-2-one

3-ethyl-1-(1-hydroxy-cyclohexyl)-pent-1-yn-3-ol

3-ethyl-oct-7-en-4-yn-3-ol

1--4-ethyl-hydroxyhex-2-in

Refernces

• 1、 -. "ETHERS AND ESTERS OF TERTIARY ALKANOLS FOR USE AS AROMA CHEMICALS". Page/Page column 49; 50. . Retrieved 2020/05/21.
• 2、 Liu, Tao,Qiao, Jennifer X.,Poss, Michael A.,Yu, Jin-Quan. "Palladium(II)-Catalyzed Site-Selective C(sp3)?H Alkynylation of Oligopeptides: A Linchpin Approach for Oligopeptide–Drug Conjugation". supporting information. p. 10924 - 10927. Retrieved 2017/08/30.