Pentanoic acid,4-methyl-, ethyl ester supplier

Name
ETHYL 4-METHYLVALERATE
EINECS 246-955-9
CAS No. 25415-67-2
Article Data20
CAS DataBase
Density 0.876 g/cm³
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
Synonyms Valericacid, 4-methyl-, ethyl ester (6CI,7CI,8CI);Ethyl 4-methylpentanoate;Ethyl 4-methylvalerate;Ethyl isocaproate;Ethyl isohexanoate;
PSA 26.30000
LogP 1.98570

Pentanoic acid,4-methyl-, ethyl ester Specification

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^-24cm³; (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%.

Pentanoic acid,4-methyl-, ethyl ester can be prepared by 4-methyl-4-nitro-pentanoic acid ethyl ester

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%.

Pentanoic acid,4-methyl-, ethyl ester can be used to produce 5-methyl-1-(toluene-4-sulfinyl)-hexan-2-one at the temperature of -78 °C

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

Product Name

ETHYL 4-METHYLVALERATE

Pentanoic acid,4-methyl-, ethyl ester Specification

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