2-tert-Butyl-4-methylphenol

C₁₁H₁₆OCAS 2409-55-4164.25 g/mol

Open in Covalent MOL file

Phenol

Properties

Molecular formula: C₁₁H₁₆O
Molar mass: 164.25 g/mol
Exact mass: 164.1201 Da
Density: 0.9247 g/mL (at 75 °C)
Melting point: 55 °C
Boiling point: 237 °C
Flash point: 105 °C
Water solubility: insoluble
logP: 3.00Crippen estimate
Polar surface area: 20.2 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 0

Hazards

Danger

H314 Causes severe skin burns and eye damage92.6% of notifiers
H318 Causes serious eye damage36.9% of notifiers
H335 May cause respiratory irritation52.3% of notifiers
H411 Toxic to aquatic life with long lasting effects19.3% of notifiers

Aggregated from 176 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P271, P273, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P363, P391, P403+P233, P405, P501

Identifiers

CAS number

2409-55-4

SMILES

Cc1ccc(O)c(C(C)(C)C)c1

InChIKey

IKEHOXWJQXIQAG-UHFFFAOYSA-N

InChI

InChI=1S/C11H16O/c1-8-5-6-10(12)9(7-8)11(2,3)4/h5-7,12H,1-4H3

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.08 (d, J = 1.6 Hz, 1H), 6.85 (dd, J = 7.7, 1.6 Hz, 1H), 6.61 (d, J = 7.7 Hz, 1H), 5.30 (br s, 1H), 2.35 (s, 3H), 1.21 (s, 9H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 149.0, 137.6, 129.9, 127.4, 127.1, 115.1, 42.6, 31.5, 19.8.

[M + H]+

[M + H]+ Calcd for C11H17O 165.1274

[M + Na]+

[M + Na]+ Calcd for C11H16NaO 187.1093

[M − H]−

[M − H]− Calcd for C11H15O 163.1128

Elemental analysis

Anal. Calcd for C11H16O: C, 80.44; H, 9.82.