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5422-52-6

Basic Information
CAS No.: 5422-52-6
Name: 2-PENTYLHEPTANOIC ACID
Article Data: 1
Molecular Structure:
Molecular Structure of 5422-52-6 (2-PENTYLHEPTANOIC ACID)
Formula: C12H24O2
Molecular Weight: 200.321
Synonyms: Diamylacetic Acid;Dipentylacetic acid;
Density: 0.903 g/cm3
Boiling Point: 306.6 °C at 760 mmHg
Flash Point: 165.7 °C
PSA: 37.30000
LogP: 3.84780
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Specification

The Heptanoic acid,2-pentyl-, with the CAS registry number 5422-52-6, is also known as Diamylacetic Acid and Dipentylacetic Acid. This chemical's molecular formula is C12H24O2 and molecular weight is 200.3178. What's more, both its IUPAC name and systematic name are the same which is called 2-Pentylheptanoic acid.

Physical properties about this chemical are: (1)ACD/LogP: 4.84; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.14; (4)ACD/LogD (pH 7.4): 2.36; (5)ACD/BCF (pH 5.5): 564.32; (6)ACD/BCF (pH 7.4): 9.34; (7)ACD/KOC (pH 5.5): 2052.05; (8)ACD/KOC (pH 7.4): 33.97; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.446; (14)Molar Refractivity: 59.16 cm3; (15)Molar Volume: 221.6 cm3; (16)Surface Tension: 32.4 dyne/cm; (17)Density: 0.903 g/cm3; (18)Flash Point: 165.7 °C; (19)Enthalpy of Vaporization: 60.17 kJ/mol; (20)Boiling Point: 306.6 °C at 760 mmHg; (21)Vapour Pressure: 0.000174 mmHg at 25 °C.

Uses of Heptanoic acid,2-pentyl-: it is used to produce other chemicals. For example, it is used to produce 6-Bromo-undecane.

The reaction occurs with reagent Iodosobenzene diacetate, Br2 and other condition of heating for 22 hours. The yield is 66 %.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)C(CCCCC)CCCCC
(2) InChI: InChI=1/C12H24O2/c1-3-5-7-9-11(12(13)14)10-8-6-4-2/h11H,3-10H2,1-2H3,(H,13,14)
(3) InChIKey: PLVOWOHSFJLXOR-UHFFFAOYAW