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| CAS No.: | 617-73-2 |
|---|---|
| Name: | 2-Hydroxycaprylic acid |
| Molecular Structure: | |
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| Formula: | C8H16O3 |
| Molecular Weight: | 160.213 |
| Synonyms: | DL-2-Hydroxyoctanoic acid;DL-2-Hydroxycaprylic acid;NSC 189703;a-Hydroxy-n-caprylicacid;a-Hydroxycaprylic acid;a-Hydroxyoctanoic acid;2-Hydroxycaprylic acid; |
| EINECS: | 210-524-3 |
| Density: | 1.046 g/cm3 |
| Melting Point: | 66-68 °C |
| Boiling Point: | 289 °C at 760 mmHg |
| Flash Point: | 142.8 °C |
| Appearance: | Colorless to Light Yellow Liquid /WHITE POWDER |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 57.53000 |
| LogP: | 1.40230 |
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Specification
The IUPAC name of this chemical is 2-Hydroxycaprylic acid. With the CAS registry number 617-73-2 and EINECS registry number 210-524-3, it is also named as Octanoic acid,2-hydroxy-. In addition, the molecular formula is C8H16O3 and the molecular weight is 160.21. What's more, it should be stored in sealed container, and put them in a cool and dry place.
Physical properties about this chemical are: (1)ACD/LogP: 1.96; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.15; (4)ACD/LogD (pH 7.4): -1.6; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.18; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.463; (14)Molar Refractivity: 42.16 cm3; (15)Molar Volume: 153 cm3; (16)Polarizability: 16.71 ×10-24cm3; (17)Surface Tension: 40.5 dyne/cm; (18)Density: 1.046 g/cm3; (19)Flash Point: 142.8 °C; (20)Enthalpy of Vaporization: 61.3 kJ/mol; (21)Boiling Point: 289 °C at 760 mmHg; (22)Vapour Pressure: 0.000249 mmHg at 25°C.
Preparation of 2-Hydroxycaprylic acid: it can be prepared by 1,1-diiodo-octan-2-ol. This reaction will need reagent aq. NaOH. The reaction time is 2 days at ambient temperature. The yield is about 60%.
Uses of 2-Hydroxycaprylic acid: it can react with bromomethyl-benzene to get benzyl 2-hydroxyoctanoate. This reaction will need reagent triethylamine and solvent ethyl acetate. The reaction time is 7 hours by heating. The yield is about 83%.
When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. This material may have harm to the environment, especially to the water.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)C(O)CCCCCC
(2)InChI: InChI=1/C8H16O3/c1-2-3-4-5-6-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11)
(3)InChIKey: JKRDADVRIYVCCY-UHFFFAOYAG