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CAS No.: | 53663-30-2 |
---|---|
Name: | 3-METHYLHEPTANOIC ACID |
Article Data: | 31 |
Molecular Structure: | |
Formula: | C8H16O2 |
Molecular Weight: | 144.214 |
Synonyms: | 3-Methylheptanoic acid;(?à)-3-Methylheptanoic acid; |
Density: | 0.926 g/cm3 |
Boiling Point: | 234.6 °C at 760 mmHg |
Flash Point: | 116.6 °C |
PSA: | 37.30000 |
LogP: | 2.28740 |
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The Heptanoic acid,3-methyl-, with the CAS registry number 53663-30-2, is also known as 3-Methyl-heptanoic acid. This chemical's molecular formula is C8H16O2 and molecular weight is 144.2114. Its systematic name is called 3-methylheptanoic acid.
Physical properties of Heptanoic acid,3-methyl-: (1)ACD/LogP: 2.72; (2)ACD/LogD (pH 5.5): 1.94; (3)ACD/LogD (pH 7.4): 0.15; (4)ACD/BCF (pH 5.5): 11.4; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 119.3; (7)ACD/KOC (pH 7.4): 1.92; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 5; (11)Index of Refraction: 1.435; (12)Molar Refractivity: 40.63 cm3; (13)Molar Volume: 155.5 cm3; (14)Surface Tension: 31.8 dyne/cm; (15)Density: 0.926 g/cm3; (16)Flash Point: 116.6 °C; (17)Enthalpy of Vaporization: 51.92 kJ/mol; (18)Boiling Point: 234.6 °C at 760 mmHg; (19)Vapour Pressure: 0.0182 mmHg at 25°C.
Preparation: this chemical can be prepared by butyllithium and but-2t-enoic acid. This reaction will need reagent CuI, BF3-Et2O and solvent hexane, diethyl ether.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)CC(CCCC)C
(2)InChI: InChI=1/C8H16O2/c1-3-4-5-7(2)6-8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
(3)InChIKey: DVESMWJFKVAFSP-UHFFFAOYAE