1-Octyn-3-OL

Base Information

• Chemical Name: 1-Octyn-3-OL
• CAS No.: 818-72-4
• Deprecated CAS: 37911-28-7
• Molecular Formula: C8H14O
• Molecular Weight: 126.199
• Hs Code.: 29052990
• European Community (EC) Number: 212-455-4
• UNII: DG52FEN1K1
• DSSTox Substance ID: DTXSID7022124
• Nikkaji Number: J193.210A
• Wikidata: Q27276380
• ChEMBL ID: CHEMBL3182633
• Mol file: 818-72-4.mol

Synonyms:1-OCTYN-3-OL;oct-1-yn-3-ol;818-72-4;1-Octyne-3-ol;Oct-1-yne-3-ol;3-hydroxyoct-1-yne;EINECS 212-455-4;EINECS 253-713-6;UNII-DG52FEN1K1;BRN 1098642;DG52FEN1K1;(1)-Oct-1-yn-3-ol;DTXSID7022124;3-01-00-01996 (Beilstein Handbook Reference);MFCD00191475;MFCD00004588;rac-1-octyn-3-ol;1-ethynyl-1-hexanol;oct-1 yn-3 ol;(rs)-1-octyn-3-ol;1-Octyn-3-ol, 96%;SCHEMBL134483;(+-)-oct-1-yn-3-ol;DTXCID602124;CHEMBL3182633;VUGRNZHKYVHZSN-UHFFFAOYSA-;AMY17779;Tox21_202873;(+/-)-1-OCTYN-3-OL;AKOS009157934;CS-W011154;SB44785;SB44879;NCGC00260419-01;AS-76833;CAS-818-72-4;LS-98164;SY029413;FT-0605086;FT-0605195;FT-0608190;O0196;D91830;A840210;Q27276380;37911-28-7

Chemical Property of 1-Octyn-3-OL

Chemical Property:

• Appearance/Colour: clear colorless to yellowish liquid
• Melting Point: -60 °C
• Refractive Index: n20/D 1.441(lit.)
• Boiling Point: 169.6 °C at 760 mmHg
• PKA: 13.41±0.20(Predicted)
• Flash Point: 63.9 °C
• Density: 0.887 g/cm³
• Storage Temp.: Store below +30°C.
• Solubility.: 3.4g/l
• Water Solubility.: 3.4 g/L (20 ºC)
• XLogP3: 2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 126.104465066
• Heavy Atom Count: 9
• Complexity: 98.4

Purity/Quality:

98%, ^*data from raw suppliers

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

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22-36/37/38-20/21/22
• Safety Statements: 36/37-37/39-26-36

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Other Classes -> Alcohols and Polyols, Other
• Canonical SMILES: CCCCCC(C#C)O
• Uses: 1-Octyn-3-ol was used in the synthesis of synthetic tricolorin A which is an organic chemical.

Technology Process of 1-Octyn-3-OL

There total 24 articles about 1-Octyn-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: 97.0%

1-octyn-3-ol (2-methoxyethoxy)methyl ether → 1-Octyn-3-ol (818-72-4,37911-28-7)

Guidance literature:

With carbon tetrabromide; In isopropyl alcohol; for 1.5h; Heating;

DOI:10.1016/S0040-4020(01)00062-X

Reference yield: 97.0%

1-octyn-2-methoxymethyl ether → 1-Octyn-3-ol (818-72-4,37911-28-7)

Guidance literature:

With carbon tetrabromide; In isopropyl alcohol; for 2h; Heating;

DOI:10.1016/S0040-4020(01)00062-X

Reference yield: 93.0%

3-tetrahydropyranyloxyoct-1-yne (834-16-2,122804-30-2,134308-37-5,134308-39-7) → 1-Octyn-3-ol (818-72-4,37911-28-7)

Guidance literature:

With carbon tetrabromide; In methanol; at 65 ℃; for 0.5h; Heating;

DOI:10.1016/S0040-4039(98)02602-1

upstream raw materials:

n-octyne

hexanal

acetylenemagnesium bromide

acetylene

Downstream raw materials:

3-hydroxy-octan-2-one

2-methoxy-1-en-3-ol

(Z)-2-(4-Chloro-phenylselanyl)-oct-2-enal

(E)-1-(Dimethyl-phenyl-silanyl)-oct-1-en-3-ol

Refernces

• 1、 Coles,Mahon,Webster. "1,1-Diphosphines and divinylphosphines via base catalyzed hydrophosphination". . p. 10443 - 10446. Retrieved 2018/09/21.
• 2、 Zheng, Min,Wu, Feng,Chen, Kai,Zhu, Shifa. "Styrene as 4π-Component in Zn(II)-Catalyzed Intermolecular Diels-Alder/Ene Tandem Reaction". supporting information. p. 3554 - 3557. Retrieved 2016/08/16.