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4026-05-5

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Basic Information
CAS No.: 4026-05-5
Name: 3-tert-butylpyrocatechol
Article Data: 17
Molecular Structure:
Molecular Structure of 4026-05-5 (3-tert-butylpyrocatechol)
Formula: C10H14O2
Molecular Weight: 166.22
Synonyms: Pyrocatechol,3-tert-butyl- (7CI,8CI);3-tert-Butylcatechol;3-tert-Butylpyrocatechol;
EINECS: 223-695-4
Density: 1.086 g/cm3
Melting Point: 55 °C
Boiling Point: 265.6 °C at 760 mmHg
Flash Point: 122.5 °C
PSA: 40.46000
LogP: 2.39530
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Specification

This chemical is called 1,2-Benzenediol, 3-(1,1-dimethylethyl)-, and its systematic name is 3-tert-butylbenzene-1,2-diol. With the molecular formula of C10H14O2, its molecular weight is 166.217. The CAS registry number of this chemical is 4026-05-5.

Other characteristics of the 1,2-Benzenediol, 3-(1,1-dimethylethyl)- can be summarised as followings: (1)ACD/LogP: 2.57; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.57; (4)ACD/LogD (pH 7.4): 2.57; (5)ACD/BCF (pH 5.5): 52.71; (6)ACD/BCF (pH 7.4): 52.55; (7)ACD/KOC (pH 5.5): 594.5; (8)ACD/KOC (pH 7.4): 592.64; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 18.46 Å2; (13)Index of Refraction: 1.545; (14)Molar Refractivity: 48.4 cm3; (15)Molar Volume: 152.9 cm3; (16)Polarizability: 19.18×10-24cm3; (17)Surface Tension: 40.2 dyne/cm; (18)Density: 1.086 g/cm3; (19)Flash Point: 122.5 °C; (20)Enthalpy of Vaporization: 52.38 kJ/mol; (21)Boiling Point: 265.6 °C at 760 mmHg; (22)Vapour Pressure: 0.00555 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: Oc1c(cccc1O)C(C)(C)C
2.InChI: InChI=1/C10H14O2/c1-10(2,3)7-5-4-6-8(11)9(7)12/h4-6,11-12H,1-3H3
3.InChIKey: JIGUICYYOYEXFS-UHFFFAOYAC