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Isooctanoic acid

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Name

Isooctanoic acid

EINECS 246-617-0
CAS No. 25103-52-0 Density 0.926 g/cm3
PSA 37.30000 LogP 2.28740
Solubility N/A Melting Point N/A
Formula C8H16O2 Boiling Point 234.6 °C at 760 mmHg
Molecular Weight 144.21 Flash Point 116.6 °C
Transport Information N/A Appearance Colorless liquid
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 25103-52-0 (Isooctanoic acid) Hazard Symbols N/A
Synonyms

Cekanoic 8acid;Cekanoic C8 acid;Isooctylic acid;heptanoic acid, 6-methyl-;6-methylheptanoic acid;

 

Isooctanoic acid 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%.

Isooctanoic acid can be used to produce 6-methyl-heptanoyl chloride

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.

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