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| CAS No.: | 19889-37-3 |
|---|---|
| Name: | 2-Methyl-2-ethylbutyric acid |
| Article Data: | 56 |
| Molecular Structure: | |
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| Formula: | C7H14O2 |
| Molecular Weight: | 130.187 |
| Synonyms: | Butyricacid, 2-ethyl-2-methyl- (6CI,7CI,8CI);2-Ethyl-2-methylbutanoic acid;2-Ethyl-2-methylbutyric acid;2-Methyl-2-ethyl-1-butanoic acid;2-Methyl-2-ethylbutanoic acid;a-Ethyl-a-methylbutanoic acid;a-Ethyl-a-methylbutyric acid;a-Methyl-a-ethylbutyric acid; |
| EINECS: | 243-402-3 |
| Density: | 0.938 g/cm3 |
| Melting Point: | <-20 °C |
| Boiling Point: | 207.8 °C at 760 mmHg |
| Flash Point: | 92 °C |
| PSA: | 37.30000 |
| LogP: | 1.89730 |
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Specification
The 2-Methyl-2-ethylbutyric acid, with the CAS registry number 19889-37-3, is also known as Butanoic acid, 2-ethyl-2-methyl-. Its EINECS registry number is 243-402-3. Its IUPAC name and systematic name are the same which is called 2-ethyl-2-methylbutanoic acid. This chemical's classification code is TSCA Flag P [A commenced PMN (Premanufacture Notice) substance].
Physical properties of 2-Methyl-2-ethylbutyric acid: (1)ACD/LogP: 2.01; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.38; (4)ACD/LogD (pH 7.4): -0.38; (5)ACD/BCF (pH 5.5): 4.7; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 70.13; (8)ACD/KOC (pH 7.4): 1.21; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.432; (13)Molar Refractivity: 36 cm3; (14)Molar Volume: 138.7 cm3; (15)Surface Tension: 31 dyne/cm; (16)Density: 0.938 g/cm3; (17)Flash Point: 92 °C; (18)Enthalpy of Vaporization: 48.94 kJ/mol; (19)Boiling Point: 207.8 °C at 760 mmHg; (20)Vapour Pressure: 0.0889 mmHg at 25°C.
Preparation of 2-Methyl-2-ethylbutyric acid: this chemical can be prepared by 4-Ethyl-4-methyl-3-oxo-1-aminohexan-1,1-diphosphonsaeure. This reaction will need reagent HCl, 5percent NaNO2 and solvent H2O with reaction temperature of 50 ℃. The yield is about 82%.
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Uses of 2-Methyl-2-ethylbutyric acid: it can be used to produce 2-ethyl-2-methyl-butyryl chloride at temperature of 100 °C. This reaction will need reagent thionyl chloride with reaction time of 2 hours. The yield is about 61%
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You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCC(C)(CC)C(=O)O
(2)InChI: InChI=1S/C7H14O2/c1-4-7(3,5-2)6(8)9/h4-5H2,1-3H3,(H,8,9)
(3)InChIKey: LHJPKLWGGMAUAN-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LD50 | oral | > 500uL/kg (0.5mL/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: ATAXIA | National Technical Information Service. Vol. OTS0543350, |