3-Hydroxybutyric acid

The 3-Hydroxybutyric acid, with CAS registry number 625-71-8, has the systematic name of 3-hydroxybutanoic acid. And its IUPAC name is the same one. And the chemical formula of this chemical is C4H8O3. This chemical should be stored at the temperature of 0-6°C. What's more, its EINECS is 210-908-0.

Physical properties of 3-Hydroxybutyric acid: (1)# of Rule of 5 Violations: 0; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 3; (7)#H bond donors: 2; (8)#Freely Rotating Bonds: 3; (9)Polar Surface Area: 57.53 Å²; (10)Index of Refraction: 1.455; (11)Molar Refractivity: 23.638 cm³; (12)Molar Volume: 87.071 cm³; (13)Polarizability: 9.371×10^-24cm³; (14)Surface Tension: 46.362 dyne/cm; (15)Enthalpy of Vaporization: 58.908 kJ/mol; (16)Vapour Pressure: 0.001 mmHg at 25°C.

Preparation: this chemical can be prepared by 3-hydroxy-butansaeure benzylester. This reaction will need reagent H2 and solvent ethyl acetat. The reaction time is 2 hour(s). The yield is about 99%.

Uses of 3-Hydroxybutyric acid: it can be used to produce butyric acid. This reaction will need reagents triethylborane, trifluoromethanesulfonic acid and solvent 1,1,2-trichloro-1,2,2-trifluoro-ethane. The yield is about 79%.

When you are using this chemical, please be cautious about it as the following:
The 3-Hydroxybutyric acid irritates to eyes, respiratory system and skin. 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: CC(CC(=O)O)O
(2)InChI: InChI=1/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)
(3)InChIKey: WHBMMWSBFZVSSR-UHFFFAOYAO
(4)Std. InChI: InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)
(5)Std. InChIKey: WHBMMWSBFZVSSR-UHFFFAOYSA-N