1-Penten-3-one, 4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)-

Base Information

Chemical Name:1-Penten-3-one, 4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)-
CAS No.:104940-88-7
Molecular Formula:C₉H₁₃N₃O
Molecular Weight:179.222
Hs Code.:
DSSTox Substance ID:DTXSID10146847
Wikidata:Q83011740
ChEMBL ID:CHEMBL35058
Mol file:104940-88-7.mol

Synonyms:104940-88-7;1-Penten-3-one, 4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)-;CHEMBL35058;SCHEMBL10575948;4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one;DTXSID10146847

Suppliers and Price of 1-Penten-3-one, 4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)-

Supply Marketing:

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

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Chemical Property of 1-Penten-3-one, 4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)-

Chemical Property:

Vapor Pressure:0.000166mmHg at 25°C
Boiling Point:330.5°C at 760 mmHg
Flash Point:153.7°C
Density:1.06g/cm³
XLogP3:1.9
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:3
Exact Mass:179.105862047
Heavy Atom Count:13
Complexity:230

Purity/Quality:

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CC(C)(C)C(=O)C(=C)N1C=NC=N1

Technology Process of 1-Penten-3-one, 4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)-

There total 4 articles about 1-Penten-3-one, 4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)- 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: 36.0%

: 50-00-0,30525-89-4,61233-19-0
formaldehyd

: 58905-32-1
3,3-dimethyl-1-(1,2,4-triazol-1-yl)-2-butanone

: 104940-88-7
4,4-dimethyl-2-(1,2,4-triazol-1-yl)-1-penten-3-one

Guidance literature:: formaldehyd; 3,3-dimethyl-1-(1,2,4-triazol-1-yl)-2-butanone; In water; for 4h; Heating;

With acetic anhydride; at 106 - 109 ℃; for 3h;
DOI:10.1081/SCC-120018754

Reference yield:

: 75-97-8
3,3-dimethyl-butan-2-one

: 104940-88-7
4,4-dimethyl-2-(1,2,4-triazol-1-yl)-1-penten-3-one

Guidance literature:: Multi-step reaction with 3 steps

1: Br₂ / CHCl₃ / 0.25 h / Ambient temperature

2: NaH / tetrahydrofuran / 0.5 h / Ambient temperature

3: acetic anhydride / 0.25 h / 40 °C

With bromine; acetic anhydride; sodium hydride; In tetrahydrofuran; chloroform;
DOI:10.1021/jm00391a037

Reference yield:

: 5469-26-1
1-Bromopinacolon

: 104940-88-7
4,4-dimethyl-2-(1,2,4-triazol-1-yl)-1-penten-3-one

Guidance literature:: Multi-step reaction with 2 steps

1: NaH / tetrahydrofuran / 0.5 h / Ambient temperature

2: acetic anhydride / 0.25 h / 40 °C

With acetic anhydride; sodium hydride; In tetrahydrofuran;
DOI:10.1021/jm00391a037