Products Categories
| CAS No.: | 58905-32-1 |
|---|---|
| Name: | 3,3-Dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one |
| Molecular Structure: | |
|
|
|
| Formula: | C8H13N3O |
| Molecular Weight: | 167.211 |
| Synonyms: | 1,2,4-Triazol-1-ylpinacolin;3,3-Dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one;3,3-Dimethyl-1-(1H-1,2,4-triazol-1-yl)-2-butanone; |
| EINECS: | 261-489-6 |
| Density: | 1.09g/cm3 |
| Melting Point: | 62-64 °C |
| Boiling Point: | 283.3 °C at 760 mmHg |
| Flash Point: | 125.1 °C |
| PSA: | 47.78000 |
| LogP: | 0.89330 |
- 81281-59-67-Benzylideneaminotheophylline
- 82993-81-5D-threo-Ritalinic acid hydrochloride
- 73441-42-6METHYL-5-CHLORO-2,2-DIMETHYLVALERATE
- 68439-39-4Poly(oxy-1,2-ethanediyl), alpha-(2-ethylhexyl)-omega-hydroxy-,
- 852475-26-4MC1568
- 958254-66-51H-Imidazo[4,5-b]pyridine-2-carboxaldehyde, 1-methyl-, hydrochloride
- 99170-93-1N-Methyl-2-oxazolamine
- 717878-06-31-(4-fluorophenyl)-4-nitro-1H-imidazole
- 914458-26-7[5-(2-fluorophenyl)-1-pentyl-1H-pyrrol-3-yl]-1-naphthalenyl-Methanone
- 894852-01-87-BROMO-2,2-DIMETHYL-2H-PYRIDO[3,2-B][1,4]OXAZIN-3(4H)-ONE
- Total:27 Page 1 of 1 1
What can I do for you?
Get Best Price
Specification
The 3,3-Dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one, with CAS registry number 58905-32-1, has the systematic name of 3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one. And its IUPAC name is the same one. Besides this, it is also called 2-Butanone, 3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)-.
Physical properties about this chemical are: (1)ACD/LogP: 0.40; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.4; (4)ACD/LogD (pH 7.4): 0.4; (5)ACD/BCF (pH 5.5): 1.19; (6)ACD/BCF (pH 7.4): 1.19; (7)ACD/KOC (pH 5.5): 39.37; (8)ACD/KOC (pH 7.4): 39.41; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 47.78 Å2; (13)Index of Refraction: 1.536; (14)Molar Refractivity: 47.75 cm3; (15)Molar Volume: 153 cm3; (16)Polarizability: 18.93×10-24cm3; (17)Surface Tension: 38 dyne/cm; (18)Enthalpy of Vaporization: 52.22 kJ/mol; (19)Vapour Pressure: 0.00319 mmHg at 25°C.
Preparation: this chemical can be prepared by C8H15N4O(1+).Br(1-). This reaction will need reagent aq. HCl, NaNO2. The temperature of this reaction is 0 - 20 ℃. The yield is about 87%.
.jpg)
Uses of 3,3-Dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one: it can be used to produce 4,4-dimethyl-2-[1,2,4]triazol-1-yl-pent-1-en-3-one. This reaction will need reagent Ac2O and solvent H2O. The reaction time is 3 hour(s) with reaction temperature of 106 - 109 ℃. The yield is about 36%.
.jpg)
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(C(C)(C)C)Cn1ncnc1
(2)InChI: InChI=1/C8H13N3O/c1-8(2,3)7(12)4-11-6-9-5-10-11/h5-6H,4H2,1-3H3
(3)InChIKey: FMWWRALTYIWZEB-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C8H13N3O/c1-8(2,3)7(12)4-11-6-9-5-10-11/h5-6H,4H2,1-3H3
(5)Std. InChIKey: FMWWRALTYIWZEB-UHFFFAOYSA-N