Benzyl isopentyl ether

C12H18OCAS 122-73-6178.28 g/mol

Open in Covalent MOL file
O
Ether

Properties

Molecular formula
C12H18O
Molar mass
178.28 g/mol
Exact mass
178.1358 Da
Density
0.9082 g/mL (at 20 °C)
Boiling point
237 °C
logP
3.25Crippen estimate
Polar surface area
9.2 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
5

Hazards

Warning
Irritant (GHS07)

Aggregated from 114 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364

Identifiers

CAS number
122-73-6
SMILES
CC(C)CCOCc1ccccc1
InChIKey
RXXCIBALSKQCAE-UHFFFAOYSA-N
InChI
InChI=1S/C12H18O/c1-11(2)8-9-13-10-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3
Characterization data

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

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.29 (m, J = 7.7, 1.6 Hz, 2H), 7.29 (m, J = 7.7 Hz, 2H), 7.29 (m, J = 7.7, 1.6 Hz, 1H), 4.54 (s, 2H), 3.45 (t, J = 7.0 Hz, 2H), 1.60 (m, J = 7.0 Hz, 2H), 1.55 (m, J = 7.0 Hz, 1H), 0.86 (d, J = 7.0 Hz, 6H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 140.8, 128.5, 127.5, 126.9, 72.7, 69.6, 39.8, 24.8, 22.3.
[M + H]+
[M + H]+ Calcd for C12H19O 179.1430
[M + Na]+
[M + Na]+ Calcd for C12H18NaO 201.1250
[M − H]−
[M − H]− Calcd for C12H17O 177.1285
Elemental analysis
Anal. Calcd for C12H18O: C, 80.85; H, 10.18.

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Names and synonyms

6 names
  • Benzene, [(3-methylbutoxy)methyl]-
  • Ether, benzyl isopentyl
  • [(3-Methylbutoxy)methyl]benzene
  • Benzyl isoamyl ether
  • Isoamyl benzyl ether
  • NSC 9294

Work with Benzyl isopentyl ether

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

Isopentylbenzene2049-94-757 % similar Dibenzyl ether103-50-454 % similar Benzyl butyl ether588-67-053 % similar Benzyl 2-bromoethyl ether1462-37-952 % similar Benzyl 2-chloroethyl ether17229-17-352 % similar 2-(Benzyloxy)ethanamine38336-04-852 % similar 2-(Benzyloxy) ethanol622-08-252 % similar Isoamyl phenylacetate102-19-251 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

α-Ethyl-α-methylbenzenepropanol10415-87-9 Amylmetacresol1300-94-3 Cyclohexenylcyclohexanone1502-22-3 1-Acetyladamantane1660-04-4 2,4-Dimethyl-6-tert-butylphenol1879-09-0 Propofol2078-54-8 6-Phenyl-1-hexanol2430-16-2 2,3,4,5,6,6-Hexamethylcyclohexa-2,4-dien-1-one3854-96-4

Elsewhere

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