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| CAS No.: | 600-07-7 |
|---|---|
| Name: | Methylbutyric acid |
| Molecular Structure: | |
|
|
|
| Formula: | C5H10O2 |
| Molecular Weight: | 102.133 |
| Synonyms: | 2-Ethylpropionic acid;2-Methylbutanoic acid;Butanoic acid, 2-methyl-;(±)-2-Methylbutyric acid; |
| EINECS: | 209-982-7 |
| Density: | 0.962 g/cm3 |
| Melting Point: | -70°C |
| Boiling Point: | 175.3 °C at 760 mmHg |
| Flash Point: | 73.4 °C |
| Appearance: | Clear, colorless to slightly yellow liquid with a stench. |
| Hazard Symbols: |
 C
|
| Risk Codes: | 21/22-34 |
| Safety: | 26-36/37/39-45 |
| PSA: | 37.30000 |
| LogP: | 1.11710 |
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Specification
The Methylbutyric acid, with the CAS registry number 600-07-7 and EINECS registry number 204-145-2, has the systematic name and IUPAC name of 2-methylbutanoic acid. It belongs to the product category of Pharmaceutical Intermediates. And the molecular formula of the chemical is C5H10O2.
The characteristics of Methylbutyric acid are as followings: (1)ACD/LogP: 1.13; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.34; (4)ACD/LogD (pH 7.4): -1.45; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 16.12; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.418; (14)Molar Refractivity: 26.73 cm3; (15)Molar Volume: 106 cm3; (16)Polarizability: 10.59×10-24cm3; (17)Surface Tension: 30.9 dyne/cm; (18)Density: 0.962 g/cm3; (19)Flash Point: 73.4 °C; (20)Enthalpy of Vaporization: 45.39 kJ/mol; (21)Boiling Point: 175.3 °C at 760 mmHg; (22)Vapour Pressure: 0.554 mmHg at 25°C.
Preparation of Methylbutyric acid: This chemical can be prepared by 2-methyl-butan-1-ol. The reaction time is 3.5 hours with temperature of 25°C, and the yield is about 67%.
Uses of Methylbutyric acid: It can react with phenol to produce phenyl 2-methylbutyrate. This reaction will need reagent thionyl chloride. The reaction time is 2 hours with heating, and the yield is about 71.1%.
You should be cautious while dealing with this chemical. It is harmful in contact with skin and if swallowed, and may cause burns. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice, what's more, if in case of accident or if you feel unwell, seek medical advice immediately (show label where possible).
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)C(C)CC
(2)InChI: InChI=1/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)
(3)InChIKey: WLAMNBDJUVNPJU-UHFFFAOYAQ
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rabbit | LD50 | skin | 1460uL/kg (1.46mL/kg) | SENSE ORGANS AND SPECIAL SENSES: OTHER CHANGES: OLFACTION BEHAVIORAL: ATAXIA GASTROINTESTINAL: OTHER CHANGES | Acute Toxicity Data. Journal of the American College of Toxicology, Part B. Vol. 1, Pg. 171, 1992. |
| rat | LD50 | oral | 1870uL/kg (1.87mL/kg) | GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA" MUSCULOSKELETAL: OTHER CHANGES | Acute Toxicity Data. Journal of the American College of Toxicology, Part B. Vol. 1, Pg. 171, 1992. |