3,6-Dimethyl-4-octyne-3,6-diol

Base Information

• Chemical Name: 3,6-Dimethyl-4-octyne-3,6-diol
• CAS No.: 78-66-0
• Molecular Formula: C10H18 O2
• Molecular Weight: 170.252
• Hs Code.: 2905399590
• European Community (EC) Number: 201-131-8
• NSC Number: 406738,1025
• UNII: GFO2D7A38Q,EMI4DW1DPY
• DSSTox Substance ID: DTXSID1041475
• Nikkaji Number: J35.172E
• Wikidata: Q27279084
• Mol file: 78-66-0.mol

Synonyms:78-66-0;3,6-Dimethyloct-4-yne-3,6-diol;3,6-Dimethyl-4-octyne-3,6-diol;3,6-Dimethyl-4-octyn-3,6-diol;Surfynol 82;Surfynol 85;4-Octyne-3,6-diol, 3,6-dimethyl-;NSC 1025;EINECS 201-131-8;3,6-Dimethyl-octin-4-diol-(3,6);UNII-GFO2D7A38Q;BRN 1722390;GFO2D7A38Q;AI3-07312;3,6-Dimethyl-octin-4-diol-(3,6) [German];NSC-1025;NSC-406738;3,6-diol;4-01-00-02706 (Beilstein Handbook Reference);4-Octyne-3, 3,6-dimethyl-;3,6-Dihydroxy-3,6-dimethyl-4-octyne;dimethyloctynediol;Octynediol, dimethyl-;Surfynol 82, 82S;SCHEMBL127300;DTXSID1041475;NSC1025;DIMETHYL OCTYNEDIOL [INCI];3,6-dimethyloct-4-yn-3,6-diol;3,6-Dimethyl-4-octin-3,6-diol;3,6-dimethyl-oct-4-yne-3,6-diol;MFCD00004480;NSC406738;AKOS004905801;AS-60207;LS-98156;Methyl(S)-3-piperidineacetatehydrochloride;CS-0322444;D1168;FT-0614763;3, 6- dimethyloct- 4- yne- 3, 6- diol;4-OCTYN-3,6-DIOL, 3,6-DIMETHYL-;E79366;W-104272;Q27279084

Chemical Property of 3,6-Dimethyl-4-octyne-3,6-diol

Chemical Property:

• Vapor Pressure: 0.0336mmHg at 25°C
• Melting Point: 54-55°C
• Refractive Index: 1.4460 (estimate)
• Boiling Point: 208-214°C 680mm
• PKA: 12.92±0.29(Predicted)
• Flash Point: 208-214°C/680mm
• PSA: 40.46000
• Density: 0.989g/cm³
• LogP: 1.31180
• Storage Temp.: Inert atmosphere,Room Temperature
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 170.130679813
• Heavy Atom Count: 12
• Complexity: 190

Purity/Quality:

99% ^*data from raw suppliers

3,6-Dimethyl-4-octyne-3,6-diol >98.0%(GC) ^*data from reagent suppliers

Safty Information:

• Statements: 22
• Safety Statements: 22-36/37

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCC(C)(C#CC(C)(CC)O)O

Technology Process of 3,6-Dimethyl-4-octyne-3,6-diol

There total 9 articles about 3,6-Dimethyl-4-octyne-3,6-diol 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:

butanone (78-93-3) + meparfynol (77-75-8) → 3,6-dimethyl-oct-4-yne-3,6-diol (78-66-0)

Guidance literature:

butanone; meparfynol; With potassium hydroxide; ammonia; In water; at 25 ℃; for 22h; Autoclave;

With sulfuric acid; In water;

Reference yield:

meparfynol (77-75-8) → 3,6-dimethyl-oct-4-yne-3,6-diol (78-66-0)

Guidance literature:

With diethyl ether; ethylmagnesium bromide; benzene; und Behandeln des Reaktionsgemisches mit Butanon;

DOI:10.1021/ja01646a048

Reference yield:

butanone (78-93-3) + acetylene (74-86-2,25067-58-7) → 3,6-dimethyl-oct-4-yne-3,6-diol (78-66-0)

Guidance literature:

With sodium amide;

upstream raw materials:

ethynyldimagnesium dibromide

butanone

acetylene

meparfynol

Downstream raw materials:

C₂₈H₃₈

acetylene

2,5-diethyl-2,5-dimethyl-tetrahydro-furan

(C₆H₅)2SbO(CH₃)(C₂H₅)CCCC(OH)(CH₃)(C₂H₅)

Refernces

• 1、 -. "Process for the preparation of alkynediols". Page/Page column 5. . Retrieved 2008/06/13.