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| CAS No.: | 88-26-6 |
|---|---|
| Name: | 3,5-Di-tert-butyl-4-hydroxybenzyl alcohol |
| Article Data: | 39 |
| Molecular Structure: | |
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| Formula: | C15H24O2 |
| Molecular Weight: | 236.354 |
| Synonyms: | Benzylalcohol, 3,5-di-tert-butyl-4-hydroxy- (6CI,7CI,8CI);2,6-Di-tert-butyl-4-hydroxymethylphenol;3,5-Bis(1,1-dimethylethyl)-4-hydroxybenzenemethanol;3,5-Di-tert-butyl-4-hydroxyphenylmethanol;4-Hydroxy-3,5-di-tert-butylbenzylalcohol;4-Hydroxymethyl-2,6-di-tert-butylphenol;AO 754;Ethanox 754;Ionox100;NSC 159133; |
| EINECS: | 201-815-6 |
| Density: | 1.005 g/cm3 |
| Melting Point: | 139-141 °C |
| Boiling Point: | 306.4 °C at 760 mmHg |
| Flash Point: | 131.2 °C |
| Solubility: | Insoluble in water |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 40.46000 |
| LogP: | 3.47950 |
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Specification
The IUPAC name of 3,5-Di-tert-butyl-4-hydroxybenzyl alcohol is 2,6-ditert-butyl-4-(hydroxymethyl)phenol. With the CAS registry number 88-26-6, it is also named as 3,5-Bis(1,1-dimethylethyl)-4-hydroxybenzenemethanol. The product's categories are Benzhydrols, Benzyl & Special Alcohols; Alcohols; C9 to C30; Oxygen Compounds. In addition, its molecular formula is C15H24O2 and molecular weight is 236.35.
The other characteristics of this product can be summarized as: (1)EINECS: 201-815-6; (2)ACD/LogP: 3.68; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 3.67; (5)ACD/LogD (pH 7.4): 3.67; (6)ACD/BCF (pH 5.5): 365.54; (7)ACD/BCF (pH 7.4): 365.53; (8)ACD/KOC (pH 5.5): 2377.66; (9)ACD/KOC (pH 7.4): 2377.61; (10)#H bond acceptors: 2; (11)#H bond donors: 2; (12)#Freely Rotating Bonds: 5; (13)Index of Refraction: 1.519; (14)Molar Refractivity: 71.36 cm3; (15)Molar Volume: 235 cm3; (16)Surface Tension: 35 dyne/cm; (17)Density: 1.005 g/cm3; (18)Flash Point: 131.2 °C; (19)Melting point: 139-141 °C; (20)Enthalpy of Vaporization: 57.75 kJ/mol; (21)Boiling Point: 306.4 °C at 760 mmHg; (22)Vapour Pressure: 0.000337 mmHg at 25 °C.
Preparation of 3,5-Di-tert-butyl-4-hydroxybenzyl alcohol: this chemical can be prepared by 3,5-Di-tert-butyl-4-hydroxy-benzaldehyde.
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This reaction needs NaBH4 and aq. NaOH.
Uses of 3,5-Di-tert-butyl-4-hydroxybenzyl alcohol: it can be used to produce 3,5-Di-tert-butyl-4-hydroxy-benzaldehyde.
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This reaction needs 2,3-dichloro-5,6-dicyanobenzoquinone (DDQ) and Dioxane at ambient temperature for 16 hours. The yield is 91 %.
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, please rinse immediately with plenty of water and seek medical advice. And you should wear suitable protective clothing.
People can use the following data to convert to the molecule structure.
(1)Canonical SMILES: CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CO
(2)InChI: InChI=1S/C15H24O2/c1-14(2,3)11-7-10(9-16)8-12(13(11)17)15(4,5)6/h7-8,16-17H,9H2,1-6H3
(3)InChIKey: HNURKXXMYARGAY-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LDLo | oral | 7gm/kg (7000mg/kg) | Toxicology and Applied Pharmacology. Vol. 17, Pg. 669, 1970. | |
| rat | LDLo | oral | 7gm/kg (7000mg/kg) | Toxicology and Applied Pharmacology. Vol. 17, Pg. 669, 1970. |