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| CAS No.: | 498-36-2 |
|---|---|
| Name: | DL-LEUCIC ACID |
| Article Data: | 113 |
| Molecular Structure: | |
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| Formula: | C6H12O3 |
| Molecular Weight: | 132.159 |
| Synonyms: | Leucic acid(6CI);Valeric acid, 2-hydroxy-4-methyl- (7CI,8CI);alpha-Hydroxyisocaproic acid;2-Hydroxy-4-methylpentanoicacid;2-Hydroxyisohexanoic acid;DL-2-Hydroxy-4-methylpentanoic acid;DL-2-Hydroxyisocaproic acid;DL-a-Hydroxyisocaproic acid;Leucinic acid; |
| EINECS: | 233-677-8 |
| Density: | 1.097 g/cm3 |
| Melting Point: | 78-80 °C(lit.) |
| Boiling Point: | 251.314 °C at 760 mmHg |
| Flash Point: | 120.052 °C |
| Solubility: | Soluble in water. (82 g/L) at 25°C. |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 36/37/38-21 |
| Safety: | 36/37/39-26 |
| PSA: | 57.53000 |
| LogP: | 0.47800 |
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Specification
The Pentanoic acid,2-hydroxy-4-methyl-, with CAS registry number 498-36-2, has the systematic name of 2-hydroxy-4-methylpentanoic acid. And its IUPAC name is the same one. And the chemical formula of this chemical is C6H12O3. What's more, it has the related registry number of 54641-21-3 (mono-hydrochloride salt).
Physical properties of Pentanoic acid,2-hydroxy-4-methyl-: (1)ACD/LogP: 0.52; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 3; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 57.53 Å2; (11)Index of Refraction: 1.458; (12)Molar Refractivity: 32.863 cm3; (13)Molar Volume: 120.461 cm3; (14)Polarizability: 13.028×10-24cm3; (15)Surface Tension: 40.644 dyne/cm; (16)Enthalpy of Vaporization: 56.767 kJ/mol; (17)Vapour Pressure: 0.003 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)CC(C(=O)O)O
(2)InChI: InChI=1/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)
(3)InChIKey: LVRFTAZAXQPQHI-UHFFFAOYAQ
(4)Std. InChI: InChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)
(5)Std. InChIKey: LVRFTAZAXQPQHI-UHFFFAOYSA-N