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2412-80-8

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Basic Information
CAS No.: 2412-80-8
Name: FEMA 2721
Article Data: 18
Molecular Structure:
Molecular Structure of 2412-80-8 (FEMA 2721)
Formula: C7H14O2
Molecular Weight: 130.187
Synonyms: Valericacid, 4-methyl-, methyl ester (6CI,7CI,8CI);4-Methylpentanoic acid methylester;4-Methylvaleric methyl ester;Methyl 4-methylpentanoate;Methyl 4-methylvalerate;Methyl isocaproate;Methyl isohexanoate;Methyl isobutylacetate;4-Methylvaleric acid, methyl ester;
EINECS: 219-320-9
Density: 0.879 g/cm3
Boiling Point: 135.1 °C at 760 mmHg
Flash Point: 33.4 °C
Risk Codes: 10
Safety: 16-27-36/37/39
PSA: 26.30000
LogP: 1.59560
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Specification

The Pentanoic acid,4-methyl-, methyl ester, with the CAS registry number 2412-80-8, is also known as 4-Methylvaleric acid, methyl ester. This chemical's molecular formula is C7H14O2 and molecular weight is 130.18. What's more, its systematic name is Methyl 4-methylpentanoate and its EINECS number is 219-320-9.

Physical properties of Pentanoic acid,4-methyl-, methyl ester are: (1)ACD/LogP: 2.12; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.12; (4)ACD/LogD (pH 7.4): 2.12; (5)ACD/BCF (pH 5.5): 23.99; (6)ACD/BCF (pH 7.4): 23.99; (7)ACD/KOC (pH 5.5): 338.4; (8)ACD/KOC (pH 7.4): 338.4; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.404; (14)Molar Refractivity: 36.21 cm3; (15)Molar Volume: 147.9 cm3; (16)Polarizability: 14.35×10-24 cm3; (17)Surface Tension: 25.5 dyne/cm; (18)Density: 0.879 g/cm3; (19)Flash Point: 33.4 °C; (20)Enthalpy of Vaporization: 37.25 kJ/mol; (21)Boiling Point: 135.1 °C at 760 mmHg; (22)Vapour Pressure: 7.85 mmHg at 25°C.

Preparation: this chemical can be prepared by acrylic acid methyl ester and 2-propylazodiphenylmethanol at the temperature of 35-50 °C. This reaction will need catalyst phenol and solvent benzene with the reaction time of 16 hours. The yield is about 32%.

Pentanoic acid,4-methyl-, methyl ester can be prepared by acrylic acid methyl ester and 2-propylazodiphenylmethanol at the temperature of 35-50 °C

Uses of Pentanoic acid,4-methyl-, methyl ester: it can be used to produce 1-(3-methyl-butyl)-2-(2-triisopropylsilanyloxy-ethyl)-cyclopropanol at the ambient temperature. It will need reagents cyclohexylmagnesium chloride and Ti(O-i-Pr)4, and the yield is about 65%.

Pentanoic acid,4-methyl-, methyl ester can be used to produce 1-(3-methyl-butyl)-2-(2-triisopropylsilanyloxy-ethyl)-cyclopropanol at the ambient temperature

When you are using this chemical, please be cautious about it as the following:
It is flammable and you need keep it away from sources of ignition. Besides, you should take off immediately all contaminated clothing in case of an accident. When using it, you need wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C)CCC(=O)OC
(2)InChI: InChI=1S/C7H14O2/c1-6(2)4-5-7(8)9-3/h6H,4-5H2,1-3H3
(3)InChIKey: KBCOVKHULBZKNY-UHFFFAOYSA-N