2-Methyl-4-phenyl-2-butanol

C11H16OCAS 103-05-9164.25 g/mol

Open in Covalent MOL file
OH
Alcohol

Properties

Molecular formula
C11H16O
Molar mass
164.25 g/mol
Exact mass
164.1201 Da
Density
0.9626 g/mL (at 20.7 °C)
Melting point
24.5 °C
Boiling point
144 °C (at 85 Torr)
logP
2.39Crippen estimate
Polar surface area
20.2 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
3

Hazards

Warning
Irritant (GHS07)

Aggregated from 1,797 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264+P265, P273, P280, P305+P351+P338, P337+P317, P501

Identifiers

CAS number
103-05-9
SMILES
CC(C)(O)CCc1ccccc1
InChIKey
YXVSKJDFNJFXAJ-UHFFFAOYSA-N
InChI
InChI=1S/C11H16O/c1-11(2,12)9-8-10-6-4-3-5-7-10/h3-7,12H,8-9H2,1-2H3
Characterization data

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

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.30 (m, J = 7.7 Hz, 2H), 7.22 (m, J = 7.7, 1.6 Hz, 2H), 7.19 (m, J = 7.7, 1.6 Hz, 1H), 2.63 (t, J = 7.0 Hz, 2H), 2.00 (br s, 1H), 1.98 (t, J = 7.0 Hz, 2H), 1.22 (s, 6H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 144.1, 128.3, 127.8, 125.6, 69.4, 46.9, 30.1, 27.1.
[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.

Weigh it out

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Names and synonyms

16 names · show all
  • Benzenepropanol, α,α-dimethyl-
  • 2-Butanol, 2-methyl-4-phenyl-
  • α,α-Dimethylbenzenepropanol
  • Benzyl-tert-butanol
  • Phenylethyl dimethyl carbinol
  • 2-(2-Phenylethyl)-2-propanol
  • 2-Hydroxy-2-methyl-4-phenylbutane
  • 4-Phenyl-2-hydroxy-2-methylbutane
  • Dimethylphenethylcarbinol
  • 1,1-Dimethyl-3-phenylpropyl alcohol
  • 1-Phenyl-3-methylbutan-3-ol
  • 1,1-Dimethyl-3-phenylpropanol
  • 2-Phenethyl-2-propanol
  • 4-Phenyl-2-methyl-2-butanol
  • NSC 62145
  • 1,1-Dimethyl-3-phenyl-1-propanol

Work with 2-Methyl-4-phenyl-2-butanol

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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2-Methyl-1-phenyl-2-propanol100-86-765 % similar α-Ethyl-α-methylbenzenepropanol10415-87-955 % similar 2,2-Dimethyl-4-phenylbutanoic acid4374-44-148 % similar 2,5-Dimethyl-2,5-hexanediol110-03-248 % similar 3,3,3-Trifluoropropylbenzene1579-80-246 % similar 2-Methylpentan-2-ol590-36-346 % similar Bibenzyl103-29-743 % similar Neopentylbenzene1007-26-743 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

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 4-tert-Butylanisole5396-38-3

Elsewhere

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