CAS No.25415-62-7,N-AMYL ISOVALERATE Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	25415-62-7
Name:	N-AMYL ISOVALERATE
Article Data:	5

Formula:	C₁₀H₂₀O₂
Molecular Weight:	172.268
Synonyms:	Isovaleric acid,pentyl ester (6CI,7CI,8CI);1-Pentyl isovalerate;Amyl 3-methylbutanoate;Amylisovalerate;NSC 46107;Pentyl 3-methylbutanoate;Pentyl 3-methylbutyrate;Pentyl isopentanoate;Pentyl isovalerate;
EINECS:	246-954-3
Density:	0.872 g/cm³
Melting Point:	190-195 °C
Boiling Point:	195.7 °C at 760 mmHg
Flash Point:	71.4 °C
Appearance:	COLORLESS SWEET, FRUITY LIQUID
PSA:	26.30000
LogP:	2.76590

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Specification

The Butanoic acid,3-methyl-, pentyl ester, with the CAS registry number 25415-62-7, is also known as N-Amyl isovalerate. This chemical's molecular formula is C₁₀H₂₀O₂ and molecular weight is 172.26. Its EINECS registry number is 246-954-3. What's more, its IUPAC name is Pentyl 3-methylbutanoate.

Physical properties about this chemical are: (1)ACD/LogP: 3.71; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.71; (4)ACD/LogD (pH 7.4): 3.71; (5)ACD/BCF (pH 5.5): 390.38; (6)ACD/BCF (pH 7.4): 390.38; (7)ACD/KOC (pH 5.5): 2492.26; (8)ACD/KOC (pH 7.4): 2492.26; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.421; (14)Molar Refractivity: 50.11 cm³; (15)Molar Volume: 197.4 cm³; (16)Polarizability: 19.86×10^-24cm³; (17)Surface Tension: 27.4 dyne/cm; (18)Density: 0.872 g/cm³; (19)Flash Point: 71.4 °C; (20)Enthalpy of Vaporization: 43.19 kJ/mol; (21)Boiling Point: 195.7 °C at 760 mmHg; (22)Vapour Pressure: 0.413 mmHg at 25 °C。

Preparation of Butanoic acid,3-methyl-, pentyl ester: this chemical can be prepared by 3-Methyl-butyric acid and Pentan-1-ol. This reaction needs reagents Rhizomucor miehei lipase and solvent Heptane at temperature of 40 °C. The reaction time is 24 hours. The yield is 73.3 %.

Preparation of Butanoic acid,3-methyl-, pentyl ester: this chemical can be prepared by 3-Methyl-butyric acid and Pentan-1-ol

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCCCCC)CC(C)C
(2) InChI: InChI=1/C10H20O2/c1-4-5-6-7-12-10(11)8-9(2)3/h9H,4-8H2,1-3H3
(3) InChIKey: QURFFFCYNQXLCU-UHFFFAOYAO