4-tert-Butylanisole

C11H16OCAS 5396-38-3164.25 g/mol

Open in Covalent MOL file
O
Ether

Properties

Molecular formula
C11H16O
Molar mass
164.25 g/mol
Exact mass
164.1201 Da
Density
0.9435 g/mL (at 20 °C)
Melting point
19 °C
Boiling point
238 °C
logP
2.99Crippen estimate
Polar surface area
9.2 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
1

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
5396-38-3
SMILES
COc1ccc(C(C)(C)C)cc1
InChIKey
MCUPBIBNSTXCPQ-UHFFFAOYSA-N
InChI
InChI=1S/C11H16O/c1-11(2,3)9-5-7-10(12-4)8-6-9/h5-8H,1-4H3
Characterization data

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

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.29 (d, J = 7.7 Hz, 2H), 6.80 (d, J = 7.7 Hz, 2H), 3.80 (s, 3H), 1.21 (s, 9H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 156.7, 142.8, 126.0, 113.6, 56.0, 42.6, 31.5.
[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.

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Names and synonyms

12 names
  • Benzene, 1-(1,1-dimethylethyl)-4-methoxy-
  • Anisole, p-tert-butyl-
  • 1-(1,1-Dimethylethyl)-4-methoxybenzene
  • p-Methoxy-tert-butylbenzene
  • p-tert-Butylanisole
  • 4-tert-Butylphenyl methyl ether
  • 4-(1,1-Dimethylethyl)anisole
  • p-tert-Butylphenyl methyl ether
  • 1-tert-Butyl-4-methoxybenzene
  • Methyl 4-tert-butylphenyl ether
  • 4-tert-Butylmethoxybenzene
  • NSC 1266

Work with 4-tert-Butylanisole

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Avobenzone70356-09-163 % similar 1,4-Di-tert-butylbenzene1012-72-260 % similar 1,4-Dimethoxybenzene150-78-760 % similar 1-Methoxy-4-(trifluoromethyl)benzene402-52-858 % similar 4,4′-Bis(1,1-dimethylethyl)-1,1′-biphenyl1625-91-852 % similar 4,4'-Dimethoxybiphenyl2132-80-152 % similar 4-Methoxytrityl chloride14470-28-150 % similar 4,4′-Dimethoxytrityl chloride40615-36-950 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Methyl-4-phenyl-2-butanol103-05-9 5-Phenyl-1-pentanol10521-91-2 4-Pentylphenol14938-35-3 1-Adamantanecarboxaldehyde2094-74-8 2-tert-Butyl-6-methylphenol2219-82-1 2-tert-Butyl-4-methylphenol2409-55-4 Jasmone488-10-8 1-Ethyl-4-propoxybenzene500862-87-3

Elsewhere

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