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13980-14-8

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Basic Information
CAS No.: 13980-14-8
Name: 2-HYDROXYDOCOSANOIC ACID
Article Data: 5
Molecular Structure:
Molecular Structure of 13980-14-8 (2-HYDROXYDOCOSANOIC ACID)
Formula: C22H44O3
Molecular Weight: 356.59
Synonyms: (?à)-2-Hydroxydocosanoic acid;(?à)-a-Hydroxybehenic acid;2-Hydroxybehenic acid;2-Hydroxydocosanoic acid;a-Hydroxybehenic acid;a-Hydroxydocosanoic acid;
Density: 0.928 g/cm3
Melting Point: 96-97oC
Boiling Point: 484.2 °C at 760 mmHg
Flash Point: 260.8 °C
Appearance: white solid
PSA: 57.53000
LogP: 6.86370
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Specification

The Docosanoic acid,2-hydroxy-, with CAS registry number 13980-14-8, has the systematic name of 2-hydroxydocosanoic acid. Besides this, it is also called dl-α-hydroxybehenic acid. This chemical should be stored at the temperature of 2-8°C. And the chemical formula of this chemical is C22H44O3.

Physical properties of Docosanoic acid,2-hydroxy-: (1)ACD/LogP: 9.40; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 7.29; (4)ACD/LogD (pH 7.4): 5.84; (5)ACD/BCF (pH 5.5): 63962.84; (6)ACD/BCF (pH 7.4): 2244.91; (7)ACD/KOC (pH 5.5): 24160.76; (8)ACD/KOC (pH 7.4): 847.97; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 21; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.469; (14)Molar Refractivity: 107.03 cm3; (15)Molar Volume: 384.1 cm3; (16)Polarizability: 42.43×10-24cm3; (17)Surface Tension: 36.3 dyne/cm; (18)Density: 0.928 g/cm3; (19)Flash Point: 260.8 °C; (20)Enthalpy of Vaporization: 86.37 kJ/mol; (21)Boiling Point: 484.2 °C at 760 mmHg; (22)Vapour Pressure: 2.07E-11 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)C(O)CCCCCCCCCCCCCCCCCCCC
(2)InChI: InChI=1/C22H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(23)22(24)25/h21,23H,2-20H2,1H3,(H,24,25)
(3)InChIKey: RPGJJWLCCOPDAZ-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C22H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(23)22(24)25/h21,23H,2-20H2,1H3,(H,24,25)
(5)Std. InChIKey: RPGJJWLCCOPDAZ-UHFFFAOYSA-N