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CAS No.: | 116-53-0 |
---|---|
Name: | 2-Methyl butyric acid |
Article Data: | 169 |
Molecular Structure: | |
Formula: | C5H10O2 |
Molecular Weight: | 102.133 |
Synonyms: | Butyricacid, 2-methyl- (6CI,8CI);Butyric acid, a-methyl- (3CI);2-Ethylpropanoic acid;2-Methyl-n-butyric acid;2-Methylbutanoic acid;Active valeric acid;DL-2-Methylbutanoic acid;DL-2-Methylbutyric acid;DL-a-Methylbutyricacid;Ethylmethylacetic acid;Methylethylacetic acid;NSC 7304;a-Methyl-n-butyric acid;a-Methylbutyric acid; |
EINECS: | 204-145-2 |
Density: | 0.962 g/cm3 |
Melting Point: | -70 °C |
Boiling Point: | 175.3 °C at 760 mmHg |
Flash Point: | 73.4 °C |
Solubility: | 45 g/L (20 °C) in water |
Appearance: | clear colorless to pale yellowish liquid |
Hazard Symbols: | C |
Risk Codes: | 21/22-34 |
Safety: | 26-36/37/39-45 |
Transport Information: | UN 3265 8/PG 3 |
PSA: | 37.30000 |
LogP: | 1.11710 |
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The 2-Methylbutanoic acid is an organic compound with the formula C5H10O2. The IUPAC name of this chemical is 2-methylbutanoic acid. With the CAS registry number 116-53-0, it is also named as 2,3-methylbutanoic acid. The product's categories are Certified Natural ProductsFlavors and Fragrances; Alphabetical Listings; Flavors and Fragrances; M-N; C1 to C5; Carbonyl Compounds; Carboxylic Acids. Besides, it is a clear colorless to pale yellowish liquid, which should be stored in a cool and ventilated place. It is used for allocation of food, tobacco and cosmetic fragrance.
Physical properties about 2-Methylbutanoic acid are: (1)ACD/LogP: 1.13; (2)ACD/LogD (pH 5.5): 0.34; (3)ACD/LogD (pH 7.4): -1.45; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 16.12; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 26.3 Å2; (12)Index of Refraction: 1.418; (13)Molar Refractivity: 26.73 cm3; (14)Molar Volume: 106 cm3; (15)Polarizability: 10.59×10-24cm3; (16)Surface Tension: 30.9 dyne/cm; (17)Density: 0.962 g/cm3; (18)Flash Point: 73.4 °C; (19)Enthalpy of Vaporization: 45.39 kJ/mol; (20)Boiling Point: 175.3 °C at 760 mmHg; (21)Vapour Pressure: 0.554 mmHg at 25°C.
Preparation: this chemical can be prepared by 3-methyl-oxetan-2-one and methylmagnesium bromide. This reaction will need catalyst CuCl and solvent tetrahydrofuran. The reaction time is 15 min with reaction temperature of 0 °C. The yield is about 83%.
Uses of 2-Methylbutanoic acid: it can be used to produce 2-methyl-butyryl chloride. This reaction is a kind of Substitution. It will need reagent (COCl)2 with reaction time of 30 min.
When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation and in contact with skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides, this chemical can cause burns. When you are using it, wear suitable gloves and eye/face protection. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).
You can still convert the following datas into 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
(4)Std. InChI: InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)
(5)Std. InChIKey: WLAMNBDJUVNPJU-UHFFFAOYSA-N
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. |