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| CAS No.: | 77858-21-0 |
|---|---|
| Name: | 5-(2-formyl-3-hydroxyphenoxy)valeric acid |
| Article Data: | 3 |
| Molecular Structure: | |
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| Formula: | C12H14O5 |
| Molecular Weight: | 238.24 |
| Synonyms: | 5-(2-Formyl-3-hydroxyphenoxy)valeric acid;5-(2-Formyl-3-hydroxyphenoxy)pentanoic acid;BW 12C;UNII-9EQV0XQ79B; |
| EINECS: | 278-778-8 |
| Density: | 1.293 g/cm3 |
| Boiling Point: | 452.3 °C at 760 mmHg |
| Flash Point: | 176.1 °C |
| PSA: | 83.83000 |
| LogP: | 1.83840 |
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Specification
The Pentanoic acid, 5-(2-formyl-3-hydroxyphenoxy)-, with the CAS registry number 77858-21-0, is also known as 5-(2-Formyl-3-hydroxyphenoxy)valeric acid. Its EINECS number is 278-778-8. This chemical's molecular formula is C12H14O5 and molecular weight is 238.24. What's more, its systematic name is 5-(2-formyl-3-hydroxyphenoxy)pentanoic acid. Its classification codes are: (1)Antisickling agents; (2)Hematologic Agents; (3)Protective Agents; (4)Radiation-protective agents. It is a aromatic aldehyde and the aldehyde group interacts with N-terminal amino group of both alpha-globin chains.
Physical properties of Pentanoic acid, 5-(2-formyl-3-hydroxyphenoxy)- are: (1)ACD/LogP: 2.44; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.55; (4)ACD/LogD (pH 7.4): -0.39; (5)ACD/BCF (pH 5.5): 5.41; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 65.1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 61.83 Å2; (13)Index of Refraction: 1.584; (14)Molar Refractivity: 61.66 cm3; (15)Molar Volume: 184.1 cm3; (16)Polarizability: 24.44×10-24cm3; (17)Surface Tension: 56.4 dyne/cm; (18)Density: 1.293 g/cm3; (19)Flash Point: 176.1 °C; (20)Enthalpy of Vaporization: 74.98 kJ/mol; (21)Boiling Point: 452.3 °C at 760 mmHg; (22)Vapour Pressure: 5.7E-09 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=Cc1c(O)cccc1OCCCCC(=O)O
(2)Std. InChI: InChI=1S/C12H14O5/c13-8-9-10(14)4-3-5-11(9)17-7-2-1-6-12(15)16/h3-5,8,14H,1-2,6-7H2,(H,15,16)
(3)Std. InChIKey: NSUDGNLOXMLAEB-UHFFFAOYSA-N