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| CAS No.: | 929-10-2 |
|---|---|
| Name: | 6-METHYLHEPTANOIC ACID |
| Article Data: | 1 |
| Molecular Structure: | |
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| Formula: | C8H16O2 |
| Molecular Weight: | 144.214 |
| Synonyms: | 6-Methylheptanoicacid;Isocaprylic acid;6-methylheptanoic acid;heptanoic acid, 6-methyl-;Cecanoic C8 acid; |
| Density: | 0.926 g/cm3 |
| Boiling Point: | 234.6 °C at 760 mmHg |
| Flash Point: | 116.6 °C |
| Solubility: | Miscible with chloroform and methanol. Slightly miscible with water. |
| PSA: | 37.30000 |
| LogP: | 2.28740 |
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Specification
The Heptanoic acid,6-methyl-, with the CAS registry number 929-10-2, has the systematic name and IUPAC name of 6-methylheptanoic acid. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C8H16O2.
The characteristics of Heptanoic acid,6-methyl- are as followings: (1)ACD/LogP: 2.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.92; (4)ACD/LogD (pH 7.4): 0.12; (5)ACD/BCF (pH 5.5): 10.89; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 113.91; (8)ACD/KOC (pH 7.4): 1.83; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.435; (14)Molar Refractivity: 40.63 cm3; (15)Molar Volume: 155.5 cm3; (16)Polarizability: 16.1×10-24cm3; (17)Surface Tension: 31.8 dyne/cm; (18)Density: 0.926 g/cm3; (19)Flash Point: 116.6 °C; (20)Enthalpy of Vaporization: 51.92 kJ/mol; (21)Boiling Point: 234.6 °C at 760 mmHg; (22)Vapour Pressure: 0.0182 mmHg at 25°C.
Uses of Heptanoic acid,6-methyl-: It can be used to produce 6-methyl-heptanoyl chloride. This reaction will need reagent SOCl2 and DMF. The reaction time is 24 hours with ambient temperature, and the yield is about 85%.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)CCCCC(C)C
(2)InChI: InChI=1/C8H16O2/c1-7(2)5-3-4-6-8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
(3)InChIKey: OEOIWYCWCDBOPA-UHFFFAOYAO