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| CAS No.: | 58888-76-9 |
|---|---|
| Name: | 3-Hydroxy-3-methylhexanoic acid |
| Article Data: | 7 |
| Molecular Structure: | |
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| Formula: | C7H14O3 |
| Molecular Weight: | 146.186 |
| Synonyms: | Hexanoic acid, 3-Hydroxy-3-methyl-; |
| Density: | 1.072 g/cm3 |
| Boiling Point: | 265.4 °C at 760 mmHg |
| Flash Point: | 128.5 °C |
| PSA: | 57.53000 |
| LogP: | 1.01220 |
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- Total:38 Page 1 of 1 1
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Specification
This chemical's CAS registry number is 58888-76-9, it also known as Hexanoic acid, 3-Hydroxy-3-methyl-. Its molecular formula is C7H14O3 and molecular weight is 146.1843. What's more, its systematic name is called 3-Hydroxy-3-methylhexanoic acid.
Physical properties about 3-Hydroxy-3-methylhexanoic acid are: (1)ACD/LogP: 0.27; (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): 2.01; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 3; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 5; (10)Polar Surface Area: 57.53 Å2; (11)Index of Refraction: 1.463; (12)Molar Refractivity: 37.54 cm3; (13)Molar Volume: 136.2 cm3; (14)Polarizability: 14.88×10-24 cm3; (15)Surface Tension: 40.7 dyne/cm; (16)Density: 1.072 g/cm3; (17)Flash Point: 128.5 °C; (18)Enthalpy of Vaporization: 58.44 kJ/mol; (19)Boiling Point: 265.4 °C at 760 mmHg; (20)Vapour Pressure: 0.00127 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: CC(O)(CC(=O)O)CCC
(2) InChI: InChI=1/C7H14O3/c1-3-4-7(2,10)5-6(8)9/h10H,3-5H2,1-2H3,(H,8,9)
(3) InChIKey: RGRNSTGIHROKJB-UHFFFAOYAZ