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77220-86-1

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Basic Information
CAS No.: 77220-86-1
Name: 4-hydroxy-3-methyl-butanoic acid
Article Data: 7
Molecular Structure:
Molecular Structure of 77220-86-1 (4-hydroxy-3-methyl-butanoic acid)
Formula: C5H10O3
Molecular Weight: 118.133
Synonyms: 3-Methyl-g-hydroxybutyric acid;4-Hydroxyisovaleric acid;b-Methyl-g-hydroxybutyricacid;
Density: 1.14 g/cm3
Boiling Point: 277.272 °C at 760 mmHg
Flash Point: 135.733 °C
PSA: 57.53000
LogP: 0.08950
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Specification

The Butanoic acid,4-hydroxy-3-methyl-, with the CAS registry number 77220-86-1, is also known as 4-Hydroxyisovaleric acid. This chemical's molecular formula is C5H10O3 and molecular weight is 118.06. What's more, both its IUPAC name and systematic name are the same which is called 4-Hydroxy-3-methylbutanoic acid.

Physical properties about Butanoic acid,4-hydroxy-3-methyl- are: (1)ACD/LogP: -0.403; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.28; (4)ACD/LogD (pH 7.4): -3.08; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.90; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 57.53 Å2; (13)Index of Refraction: 1.458; (14)Molar Refractivity: 28.271 cm3; (15)Molar Volume: 103.578 cm3; (16)Polarizability: 11.208×10-24cm3; (17)Surface Tension: 44.147 dyne/cm; (18)Density: 1.14 g/cm3; (19)Flash Point: 135.733 °C; (20)Enthalpy of Vaporization: 59.879 kJ/mol; (21)Boiling Point: 277.272 °C at 760 mmHg; (22)Vapour Pressure: 0.00100 mmHg at 25 °C.

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