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80284-15-7

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Basic Information
CAS No.: 80284-15-7
Name: 3-T-BUTYL-5-METHOXY-1,2-BENZENEDIOL
Article Data: 3
Molecular Structure:
Molecular Structure of 80284-15-7 (3-T-BUTYL-5-METHOXY-1,2-BENZENEDIOL)
Formula: C11H16O3
Molecular Weight: 196.242
Synonyms: 3-tert-Butyl-4,5-dihydroxyanisole;3-tert-Butyl-5-methoxy-1,2-benzenediol;NSC 607535;
Density: 1.108 g/cm3
Boiling Point: 327.5 °C at 760 mmHg
Flash Point: 151.9 °C
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-36
PSA: 49.69000
LogP: 2.40390
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Specification

This chemical is called 1,2-Benzenediol,3-(1,1-dimethylethyl)-5-methoxy-, and its systematic name is 3-tert-Butyl-4,5-dihydroxyanisole. With the molecular formula of C11H16O3, its molecular weight is 196.242. The CAS registry number of this chemical is 80284-15-7. It's metabolite of butylated hydroxyanisole. 

Other characteristics of the 1,2-Benzenediol,3-(1,1-dimethylethyl)-5-methoxy- can be summarised as followings: (1)ACD/LogP: 2.51; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.51; (4)ACD/LogD (pH 7.4): 2.51; (5)ACD/BCF (pH 5.5): 47.9; (6)ACD/BCF (pH 7.4): 47.57; (7)ACD/KOC (pH 5.5): 555.15; (8)ACD/KOC (pH 7.4): 551.22; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 27.69 Å2; (13)Index of Refraction: 1.534; (14)Molar Refractivity: 55.08 cm3; (15)Molar Volume: 176.9 cm3; (16)Polarizability: 21.83×10-24cm3; (17)Surface Tension: 38.9 dyne/cm; (18)Density: 1.108 g/cm3; (19)Flash Point: 151.9 °C; (20)Enthalpy of Vaporization: 59.25 kJ/mol; (21)Boiling Point: 327.5 °C at 760 mmHg; (22)Vapour Pressure: 0.000105 mmHg at 25°C.

Uses of this chemical: The 1,2-Benzenediol,3-(1,1-dimethylethyl)-5-methoxy- could react with acetic acid anhydride to obtain the 2,3-Diacetoxy-5-methoxy-t-butylbenzol. This reaction needs the solvent of acetic acid. The yield is 62 %.  The other condition is heating.

The 1,2-Benzenediol,3-(1,1-dimethylethyl)-5-methoxy- could react with acetic acid anhydride to obtain the 2,3-Diacetoxy-5-methoxy-t-butylbenzol

When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:  
1.SMILES: Oc1c(cc(OC)cc1O)C(C)(C)C
2.InChI: InChI=1/C11H16O3/c1-11(2,3)8-5-7(14-4)6-9(12)10(8)13/h5-6,12-13H,1-4H3
3.InChIKey: CDUDTAOIPVCWDW-UHFFFAOYAB