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| CAS No.: | 505-56-6 |
|---|---|
| Name: | BEHENIC ACID |
| Article Data: | 3 |
| Molecular Structure: | |
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| Formula: | C22H42O4 |
| Molecular Weight: | 370.573 |
| Synonyms: | 1,20-Eicosanedicarboxylicacid;1,22-Docosanedioic acid;Docosan-1,22-dioic acid;Felogenic acid;NSC56159;Phellogenic acid; |
| EINECS: | 204-010-8 |
| Density: | 0.972 g/cm3 |
| Melting Point: | 72-80 °C(lit.) |
| Boiling Point: | 527 °C at 760 mmHg |
| Flash Point: | 286.6 °C |
| Appearance: | White fine crystalline powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 74.60000 |
| LogP: | 6.95760 |
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Specification
The CAS register number of Docosanedioic acid is 505-56-6. It also can be called as Docosan-1,22-dioic acid. The molecular formula about this chemical is C22H42O4 and the molecular weight is 370.57. It belongs to the following product categories which include C13 to C42+; Carbonyl Compounds; Carboxylic Acids; Carboxylic Acid Monomers; Monomers; Polymer Science and so on.
Physical properties about Docosanedioic acid are: (1)ACD/LogP: 8.24; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.65; (4)ACD/LogD (pH 7.4): 3.62; (5)ACD/BCF (pH 5.5): 27469.42; (6)ACD/BCF (pH 7.4): 26.04; (7)ACD/KOC (pH 5.5): 18468.35; (8)ACD/KOC (pH 7.4): 17.51; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 21; (12)Polar Surface Area: 52.6 Å2; (13)Index of Refraction: 1.474; (14)Molar Refractivity: 107.1 cm3; (15)Molar Volume: 380.9 cm3; (16)Polarizability: 42.45x10-24cm3; (17)Surface Tension: 38.8 dyne/cm; (18)Density: 0.972 g/cm3; (19)Flash Point: 286.6 °C; (20)Enthalpy of Vaporization: 87.68 kJ/mol; (21)Boiling Point: 527 °C at 760 mmHg; (22)Vapour Pressure: 1.63E-12 mmHg at 25 °C.
Uses of Docosanedioic acid: it can be used to produce docosanedioic acid diethylsulfanylcarbonyloxymethyl ester with thiocarbonic acid O-chloromethyl ester S-ethyl ester. This reaction is a kind of esterification. This reaction will need reagent of tetrabutylammonium hydroxide, 40 percent water solution and solvent of tetrahydrofuran. The reaction time is 24 hours with reaction temperature of 20 °C. The yield is about 93%.
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When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. If you want to use it, wear suitable protective clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to store it, avoid contact with incompatible materials, and it could react with reducing agents, alkali. If you want to store it, you should keep the container tightly sealed in dry, cool places.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)CCCCCCCCCCCCCCCCCCCCC(=O)O
(2)InChI: InChI=1/C22H42O4/c23-21(24)19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(25)26/h1-20H2,(H,23,24)(H,25,26)
(3)InChIKey: DGXRZJSPDXZJFG-UHFFFAOYAM
(4)Std. InChI: InChI=1S/C22H42O4/c23-21(24)19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(25)26/h1-20H2,(H,23,24)(H,25,26)
(5)Std. InChIKey: DGXRZJSPDXZJFG-UHFFFAOYSA-N