Ethyl 2-acetylhexanoate
CAS NO. 1540-29-0
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To begin with, let us tell you what is the basic information of Ethyl 2-acetylhexanoate CAS NO. 1540-29-0?
|
Boiling Point |
65°C 1mm |
Molecular Weight |
186.24800 |
|
Density |
0,95 g/cm3 |
Flash Point |
65°C/1mm |
|
Molecular Formula |
C10H18O3 |
Exact Mass |
186.12600 |
|
EINEC NO. |
216-271-5 |
MCD NO. |
MFCD00026888 |
Like many stuff, it has many synonyms as follows
|
Hexanoic acid,2-acetyl-,ethyl ester |
|
2-Butylacetoacetic Acid Ethyl Ester |
|
Ethyl 2-n-butylacetoacetate |
|
ethyl 2-n-butyl-3-oxobutyrate |
|
Ethyl 2-Butylacetoacetate |
Ethyl 2-Acetylhexanoate
The chemical is very special
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Ecological data
Do not allow undiluted or large amounts of products to come into contact with groundwater, waterways, or sewage systems that are slightly harmful to water. Do not discharge materials into the surrounding environment without government permission.
Molecular structure data
1. Molar refractive index: 50.14
2. Molar volume (m3/mol): 194.5
3. Isometric volume (90.2K): 457.1
4. Surface tension (dyne/cm): 30.4
5. Polarization rate (10-24cm3): 19.87
Computational Chemistry Data
1. Reference value for hydrophobic parameter calculation (XlogP): 2.3
2. Number of hydrogen bond donors: 0
3. Number of hydrogen bond receptors: 3
4. Number of rotatable chemical bonds: 7
5. Number of tautomers: 5
6. Topological molecule polarity surface area 43.4
7. Number of heavy atoms: 13
8. Surface charge: 0
9. Complexity: 175
10. Isotope atomic number: 0
11. Determine the number of atomic structure centers: 0
12. Number of uncertain atomic structure centers: 1
13. Determine the number of chemical bond stereocenters: 0
14. Uncertain number of chemical bond stereocenters: 0
15. Number of covalent bond units: 1
Properties and Stability
If used and stored according to specifications, it will not decompose and there are no known hazardous reactions, avoiding oxides
Storage method
Keep the storage container sealed and stored in a cool, dry place, ensuring good ventilation or exhaust in the workspace
Second, the Synthetic Route we will recommend is the most important for your reference?
First, synthesis line of Ethyl 2-acetylhexanoate CAS NO. 1540-29-0 as follows
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The preparation method is to add anhydrous ethanol to the reaction kettle, then slowly add small pieces of metal sodium, which takes 3-4 hours to complete. After all the metal sodium is dissolved, add ethyl acetate, start stirring, and heat to reflux. Add 1-bromobutane to the reaction solution, continue stirring and reflux reaction for 10 hours. After the reaction is completed, cool and filter, wash the precipitate with anhydrous ethanol, combine the reaction solution and washing solution, and first steam out ethanol, Then, the finished product is obtained by vacuum distillation. Reaction equation:
Other synthesis lines below
Third, what is the usage of Ethyl 2-acetylhexanoate CAS NO. 1540-29-0 ? pleas see below
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2-Butylacetyl ethyl acetate is an intermediate of fungicides dimethoxyphenol and ethoxyphenol
Other usages as below
Can be used for the synthsis of the chemical, acid, orris capronate Cas No.: 2983-37-1
Can be used for the synthsis of the chemical, 5-butyl-6-methyl-1H-pyrimidine-2,4-dione,Cas No.: 29486-38-2
Can be used for the synthsis of the chemical , 5-butyl-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one Cas No.: 29113-41-5
Besides Safety Information of Ethyl 2-acetylhexanoate CAS NO. 1540-29-0 is also important when handling it
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Hazard Codes |
Xi |
|
WGK Germany |
3 |
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H．S．Code： |
2918300090 |
|
TSCA |
Yes |
|
HazardClass |
IRRITANT |
What is the appearance of Ethyl 2-acetylhexanoate CAS NO. 1540-29-0? Please see the picture of Ethyl 2-acetylhexanoate CAS NO. 1540-29-0, below
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Specification of Ethyl 2-acetylhexanoate CAS NO. 1540-29-0, is below
Apperance: colorless to yellowish clear oily liquid
Assay: 99 % min by GC
IR identity: conform
Water:0.5% max by K.F.
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HNMR picture of Ethyl 2-acetylhexanoate CAS NO. 1540-29-0 is as follows,
IR picture of Ethyl 2-acetylhexanoate CAS NO. 1540-29-0 is as follows,
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Reference of Article cited for your reference below,
(1)
[COMPARA] ARTICLE: Collaborative Estrogen Receptor Activity Prediction Project (COMPARA)
Short_Description: COMPARA: A list related to the publication (in review), the"Collaborative Modeling Project for Androgen Receptor Activity (CoMPARA)"which follows on from the Collaborative Estrogen Receptor Activity Prediction Project (CERAPP)
Long_Description: In support of the Endocrine Disruptor Screening Program, the U.S. Environmental Protection Agency (EPA) led two worldwide consortiums to "virtually" (i.e., in silico) screen chemicals for their potential estrogenic and androgenic activities. A publication (in review) the"Collaborative Modeling Project for Androgen Receptor Activity (CoMPARA)"efforts, which follows the steps of the Collaborative Estrogen Receptor Activity Prediction Project (CERAPP). This CoMPARA list of screened chemicals built upon 32,464 chemicals to include additional lists of interest, as well as simulated ToxCast metabolites, totaling over 55,000 chemical structures.
(2)
Reactions of Enolates with Alkylating Agents
Publication Name: Science of Synthesis
Publication Date: 2008
(3)
Publication Date: 1991
Publication Name: Poucher’s Perfumes, Cosmetics and Soaps — Volume 1
