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| CAS No.: | 53188-07-1 |
|---|---|
| Name: | 6-HYDROXY-2,5,7,8-TETRAMETHYLCHROMAN-2-CARBOXYLIC ACID |
| Molecular Structure: | |
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| Formula: | C14H18O4 |
| Molecular Weight: | 250.295 |
| Synonyms: | 2H-1-Benzopyran-2-carboxylicacid, 3,4-dihydro-6-hydroxy-2,5,7,8-tetramethyl-, (?à)-;(R,S)-6-Hydroxy-2,5,7,8-tetramethyl-2-chromanecarboxylic acid;(?à)-6-Hydroxy-2,5,7,8-tetramethylchroman-2-carboxylicacid;(?à)-Trolox;6-Hydroxy-2,5,7,8-tetramethylchroman-2-carboxylic acid;Trolox;Trolox C; |
| EINECS: | 258-422-8 |
| Density: | 1.219 g/cm3 |
| Melting Point: | 187-189 °C(lit.) |
| Boiling Point: | 450.3 °C at 760mmHg |
| Flash Point: | 171 °C |
| Appearance: | white to fainly beige crystalline powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 66.76000 |
| LogP: | 2.48570 |
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Specification
The IUPAC name of this chemical is 6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid. With the CAS registry number 53188-07-1, it is also named as 2H-1-Benzopyran-2-carboxylic acid, 3,4-dihydro-6-hydroxy-2,5,7,8-tetramethyl-, (+-)-. The classification codes are Antioxidants; Drug / Therapeutic Agent; Protective Agents. It is white to fainly beige crystalline powder which is sealed in the container and stored at the temperature of 0-6 °C.
The other characteristics of 6-Hydroxy-2,5,7,8-tetramethylchroman-2-carboxylic acid can be summarized as: (1)ACD/LogP: 3.01; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.88; (4)ACD/LogD (pH 7.4): -0.56; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 7.7; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.567; (13)Molar Refractivity: 67.1 cm3; (14)Molar Volume: 205.2 cm3; (15)Polarizability: 26.6×10-24 cm3; (16)Surface Tension: 48.4 dyne/cm; (17)Enthalpy of Vaporization: 74.73 kJ/mol; (18)Vapour Pressure: 6.8E-09 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Tautomer Count: 9; (21)Exact Mass: 250.120509; (22)MonoIsotopic Mass: 250.120509; (23)Topological Polar Surface Area: 66.8; (24)Heavy Atom Count: 18.
Uses of 6-Hydroxy-2,5,7,8-tetramethylchroman-2-carboxylic acid: It reacts with diazomethane to get methyl 6-hydroxy-2,5,7,8-tetramethylchroman-2-carboxylate. This reaction needs solvent diethyl ether. The yield is 98%.
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When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C(O)C2(Oc1c(c(c(O)c(c1CC2)C)C)C)C
2. InChI:InChI=1/C14H18O4/c1-7-8(2)12-10(9(3)11(7)15)5-6-14(4,18-12)13(16)17/h15H,5-6H2,1-4H3,(H,16,17)
The following are the toxicity data which has been tested.
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 1700mg/kg (1700mg/kg) | Journal of the American Oil Chemists' Society. Vol. 52, Pg. 174, 1975. | |
| mouse | LD50 | oral | 1630mg/kg (1630mg/kg) | Journal of the American Oil Chemists' Society. Vol. 52, Pg. 174, 1975. | |
| mouse | LD50 | subcutaneous | 1930mg/kg (1930mg/kg) | Journal of the American Oil Chemists' Society. Vol. 52, Pg. 174, 1975. | |
| rabbit | LD50 | oral | > 2gm/kg (2000mg/kg) | Journal of the American Oil Chemists' Society. Vol. 52, Pg. 174, 1975. | |
| rat | LD50 | intraperitoneal | 1800mg/kg (1800mg/kg) | Journal of the American Oil Chemists' Society. Vol. 52, Pg. 174, 1975. | |
| rat | LD50 | oral | 4300mg/kg (4300mg/kg) | Journal of the American Oil Chemists' Society. Vol. 52, Pg. 174, 1975. |