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Name |
Pentanoic acid,4-methyl-, ethyl ester |
EINECS | 246-955-9 |
CAS No. | 25415-67-2 | Density | 0.876 g/cm3 |
PSA | 26.30000 | LogP | 1.98570 |
Solubility | Soluble in alcohol and insoluble in water | Melting Point |
-67°C (estimate) |
Formula | C8H16O2 | Boiling Point | 156.3 °C at 760 mmHg |
Molecular Weight | 144.214 | Flash Point | 46.7 °C |
Transport Information | UN 3272 3 | Appearance | Colorless clear liquid |
Safety | Risk Codes | 10 | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
Valericacid, 4-methyl-, ethyl ester (6CI,7CI,8CI);Ethyl 4-methylpentanoate;Ethyl 4-methylvalerate;Ethyl isocaproate;Ethyl isohexanoate; |
Article Data | 20 |
The Pentanoic acid,4-methyl-, ethyl ester, with the CAS registry number 25415-67-2, is also known as Ethyl 4-methylvalerate. This chemical's molecular formula is C8H16O2 and molecular weight is 144.21. What's more, its systematic name is Ethyl 4-methylpentanoate and its EINECS number is 246-955-9. In addition, this chemical is flammable.
Physical properties of Pentanoic acid,4-methyl-, ethyl ester are: (1)ACD/LogP: 2.65; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.65; (4)ACD/LogD (pH 7.4): 2.65; (5)ACD/BCF (pH 5.5): 60.79; (6)ACD/BCF (pH 7.4): 60.79; (7)ACD/KOC (pH 5.5): 658.39; (8)ACD/KOC (pH 7.4): 658.39; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.411; (14)Molar Refractivity: 40.84 cm3; (15)Molar Volume: 164.4 cm3; (16)Polarizability: 16.19×10-24 cm3; (17)Surface Tension: 26.3 dyne/cm; (18)Density: 0.876 g/cm3; (19)Flash Point: 46.7 °C; (20)Enthalpy of Vaporization: 39.3 kJ/mol; (21)Boiling Point: 156.3 °C at 760 mmHg; (22)Vapour Pressure: 2.91 mmHg at 25°C.
Preparation: this chemical can be prepared by 4-methyl-4-nitro-pentanoic acid ethyl ester. This reaction will need reagents (C4H9)3SnH, SnCl4 and solvent CH2Cl2 and the yield is about 86%.
Uses of Pentanoic acid,4-methyl-, ethyl ester: it can be used to produce 5-methyl-1-(toluene-4-sulfinyl)-hexan-2-one at the temperature of -78 °C. It will need reagent LiNEt2 and solvent tetrahydrofuran. The yield is about 82%.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)CCC(C)C
(2)InChI: InChI=1/C8H16O2/c1-4-10-8(9)6-5-7(2)3/h7H,4-6H2,1-3H3
(3)InChIKey: OFQRUTMGVBMTFQ-UHFFFAOYSA-N