CAS No.105-43-1,DL-3-Methylvaleric acid Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	105-43-1
Name:	DL-3-Methylvaleric acid
Article Data:	52

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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Specification

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