-
Name
Ethyl 2-pentylacetoacetate
- EINECS 246-157-0
- CAS No. 24317-94-0
- Article Data9
- CAS DataBase
- Density 0.948g/cm3
- Solubility
- Melting Point
- Formula C11H20O3
- Boiling Point 240.4 °C at 760 mmHg
- Molecular Weight 200.278
- Flash Point 95.5 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms Enanthicacid, a-acetyl-, ethyl ester (4CI);Ethyl 2-acetylheptanoate;Ethyl 2-pentylacetoacetate;Ethyl a-amylacetoacetate;Ethyl a-n-amylacetoacetate;Ethyl a-pentylacetoacetate;NSC 67887;
- PSA 43.37000
- LogP 2.33500
Ethyl 2-pentylacetoacetate Specification
The Ethyl 2-pentylacetoacetate with its cas register number is 24317-94-0. It also can be called as Heptanoic acid,2-acetyl-, ethyl ester and the IUPAC Name about this chemical is ethyl 2-acetylheptanoate.
Physical properties about Ethyl 2-pentylacetoacetate are: (1)ACD/LogP: 3.19; (2)ACD/LogD (pH 5.5): 3.19; (3)ACD/LogD (pH 7.4): 3.19; (4)ACD/BCF (pH 5.5): 156.15; (5)ACD/BCF (pH 7.4): 156.15; (6)ACD/KOC (pH 5.5): 1293.46; (7)ACD/KOC (pH 7.4): 1293.43; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 8; (10)Polar Surface Area: 43.37Å2; (11)Index of Refraction: 1.432; (12)Molar Refractivity: 54.77 cm3; (13)Molar Volume: 211 cm3; (14)Polarizability: 21.71x10-24cm3; (15)Surface Tension: 30.7 dyne/cm; (16)Enthalpy of Vaporization: 47.73 kJ/mol; (17)Vapour Pressure: 0.038 mmHg at 25°C.
Preparation: this chemical can be prepared by acetoacetic acid ethyl ester and 1-bromo-pentane. This reaction will need reagent EtONa and solvent ethanol. The reaction time is 16 hour(s). The yield is about 66 %. This reaction needs heating.
Uses of Ethyl 2-pentylacetoacetate: it can be used to produce 2-acetyl-2-pentyl-pentanedioic acid 1-ethyl ester 5-methyl ester with 3-bromo-propionic acid methyl ester at temperature of 100 ℃. It will need reagent NaH and solvent imethylformamide, hexamethylphosphoric acid triamide with reaction time of 3 hours. The yield is about 65%.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCCCC(C(=O)C)C(=O)OCC
(2)InChI: InChI=1S/C11H20O3/c1-4-6-7-8-10(9(3)12)11(13)14-5-2/h10H,4-8H2,1-3H3
(3)InChIKey: XIGZBCUFFUBWDM-UHFFFAOYSA-N
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