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CAS No.: | 105-43-1 |
---|---|
Name: | DL-3-Methylvaleric acid |
Article Data: | 52 |
Molecular Structure: | |
Formula: | C6H12O2 |
Molecular Weight: | 116.16 |
Synonyms: | Valericacid, 3-methyl- (6CI,7CI,8CI);Valeric acid, b-methyl- (4CI);3-Methyl-n-valeric acid;3-Methylpentanoic acid;b-Methylvaleric acid;DL-3-Methylvaleric acid; |
EINECS: | 203-297-7 |
Density: | 0.928 g/cm3 |
Melting Point: | -41 °C |
Boiling Point: | 199 °C at 760 mmHg |
Flash Point: | 88.4 °C |
Solubility: | insoluble in water |
Appearance: | COA |
Hazard Symbols: | C |
Risk Codes: | 34 |
Safety: | 26-36/37/39-45 |
Transport Information: | UN 3265 8/PG 2 |
PSA: | 37.30000 |
LogP: | 1.50720 |
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The Pentanoic acid,3-methyl-, with CAS registry number 105-43-1, has the systematic name of 3-methylpentanoic acid. This chemical is a kind of clear colorless to slightly yellow liquid. The main use of this chemical is for organic synthesis. And this chemical can be prepared by Diethyl sec-butylmalonate. What's more, its EINECS is 203-297-7.
Physical properties of Pentanoic acid,3-methyl-: (1)ACD/LogP: 1.66; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.87; (4)ACD/LogD (pH 7.4): -0.92; (5)ACD/BCF (pH 5.5): 1.77; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 31.34; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.425; (14)Molar Refractivity: 31.36 cm3; (15)Molar Volume: 122.5 cm3; (16)Polarizability: 12.43×10-24cm3; (17)Surface Tension: 31.3 dyne/cm; (18)Enthalpy of Vaporization: 47.97 kJ/mol; (19)Vapour Pressure: 0.147 mmHg at 25°C.
Preparation: this chemical can be prepared by sec-butylethynyl tosylate. This reaction will need reagent aq. HCl and solvent acetonitrile. The reaction time is 24 hour(s). The yield is about 87%.
Uses of Pentanoic acid,3-methyl-: it can be used to produce 3-methyl-pentan-1-ol. The reaction will need reagent LiAlH4.
When you are using this chemical, please be cautious about it as the following:
The Pentanoic acid,3-methyl- may cause burns. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)CC(C)CC
(2)InChI: InChI=1/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
(3)InChIKey: IGIDLTISMCAULB-UHFFFAOYAI
(4)Std. InChI: InChI=1S/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
(5)Std. InChIKey: IGIDLTISMCAULB-UHFFFAOYSA-N