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4374-62-3
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Basic Information
CAS No.: 4374-62-3
Name: 2-(hydroxymethyl)-Butanoic acid
Molecular Structure:
Molecular Structure of 4374-62-3 (2-(hydroxymethyl)-Butanoic acid)
Formula: C5H10O3
Molecular Weight: 118.13
Synonyms: Butanoic acid, 2-(hydroxymethyl)-;2-Ethylhydracrylic acid;2-(Hydroxymethyl)butanoic acid;2-Ethyl-3-hydroxypropionic acid;AC1L4NTQ;AC1Q5RY8;
Density: 1.14 g/cm3
Boiling Point: 253.3 °C at 760 mmHg
Flash Point: 121.2 °C
PSA: 57.53000
LogP: 0.08950
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Specification

The 2-(Hydroxymethyl)butyric acid with CAS registry number of 4374-62-3 is also known as Butanoic acid, 2-(hydroxymethyl)-. The IUPAC name and product name are the same. In addition, the formula is C5H10O3 and the molecular weight is 118.13.

Physical properties about 2-(Hydroxymethyl)butyric acid are: (1)ACD/LogP: -0.61; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.88; (4)ACD/LogD (pH 7.4): -3.66; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.458; (13)Molar Refractivity: 28.27 cm3; (14)Molar Volume: 103.5 cm3; (15)Surface Tension: 44.1 dyne/cm; (16)Density: 1.14 g/cm3; (17)Flash Point: 121.2 °C; (18)Enthalpy of Vaporization: 57 kJ/mol; (19)Boiling Point: 253.3 °C at 760 mmHg; (20)Vapour Pressure: 0.00285 mmHg at 25 °C.

Preparation of 2-(Hydroxymethyl)butyric acid: it is prepared by reaction of 2-ethyl-propane-1,3-diol. The reaction needs reagent acetate buffer pH 5 and solvent H2O with other condition of gluconobacter roseus IAM 1841 at the temperature of 30 °C for 5 days. The yield is about 52%.

2-(Hydroxymethyl)butyric acid is prepared by reaction of 2-ethyl-propane-1,3-diol.

You can still convert the following datas into molecular structure:
1. Canonical SMILES: CCC(CO)C(=O)O
2. InChI: InChI=1S/C5H10O3/c1-2-4(3-6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)
3. InChIKey: ZMZQVAUJTDKQGE-UHFFFAOYSA-N