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2-Methyl butyric acid

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Name

2-Methyl butyric acid

EINECS 204-145-2
CAS No. 116-53-0 Density 0.962 g/cm3
PSA 37.30000 LogP 1.11710
Solubility 45 g/L (20 °C) in water Melting Point -70 °C
Formula C5H10O2 Boiling Point 175.3 °C at 760 mmHg
Molecular Weight 102.133 Flash Point 73.4 °C
Transport Information UN 3265 8/PG 3 Appearance clear colorless to pale yellowish liquid
Safety 26-36/37/39-45 Risk Codes 21/22-34
Molecular Structure Molecular Structure of 116-53-0 (2-Methyl butyric acid) Hazard Symbols CorrosiveC
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;

Article Data 169

2-Methyl butyric acid Consensus Reports

Reported in EPA TSCA Inventory.

2-Methyl butyric acid Specification

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.

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