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| CAS No.: | 25103-52-0 |
|---|---|
| Name: | Isooctanoic acid |
| Molecular Structure: | |
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| Formula: | C8H16O2 |
| Molecular Weight: | 144.21 |
| Synonyms: | Cekanoic 8acid;Cekanoic C8 acid;Isooctylic acid;heptanoic acid, 6-methyl-;6-methylheptanoic acid; |
| EINECS: | 246-617-0 |
| Density: | 0.926 g/cm3 |
| Boiling Point: | 234.6 °C at 760 mmHg |
| Flash Point: | 116.6 °C |
| Appearance: | Colorless liquid |
| PSA: | 37.30000 |
| LogP: | 2.28740 |
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Specification
The CAS registry number of Isooctanoic acid is 25103-52-0. The IUPAC name is 6-methylheptanoic acid. It is also called Heptanoic acid, 6-methyl-. Its EINECS registry number is 246-617-0. In addition, the molecular formula is C8H16O2 and the molecular weight is 144.211.
Physical properties of Isooctanoic acid are: (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)Enthalpy of Vaporization: 51.92 kJ/mol; (19)Vapour Pressure: 0.0182 mmHg at 25°C.
Uses of Isooctanoic acid: It can be used in organic synthesis and the pharmaceutical industry. In addition, it can be used to produce 6-methyl-heptanoyl chloride. This reaction will need reagent DMF and SOCl2. The reaction time is 24 hours at ambient temperature. The yield is about 85%.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)CCCCC(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
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LD50 | oral | 900mg/kg (900mg/kg) | Toxicological Sciences. Vol. 52, Pg. 240, 1999. | |
| rat | LD50 | skin | > 2gm/kg (2000mg/kg) | Toxicological Sciences. Vol. 52, Pg. 240, 1999. |