Dihexyl ether

C12H26OCAS 112-58-3186.34 g/mol

Open in Covalent MOL file
O
Ether

Properties

Molecular formula
C12H26O
Molar mass
186.34 g/mol
Exact mass
186.1984 Da
Density
0.7936 g/mL (at 20 °C)
Boiling point
223 °C
logP
4.16Crippen estimate
Polar surface area
9.2 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
10

Hazards

Aggregated from 42 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P273, P501

Identifiers

CAS number
112-58-3
SMILES
CCCCCCOCCCCCC
InChIKey
BPIUIOXAFBGMNB-UHFFFAOYSA-N
InChI
InChI=1S/C12H26O/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-12H2,1-2H3
Characterization data

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

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 3.45 (t, J = 7.0 Hz, 4H), 1.60 (quint, J = 7.0 Hz, 4H), 1.27 (m, J = 7.0 Hz, 4H), 1.27 (m, J = 7.0 Hz, 4H), 1.27 (m, J = 7.0 Hz, 4H), 0.86 (t, J = 7.0 Hz, 6H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 70.2, 32.5, 31.0, 26.3, 23.1, 14.0.
[M + H]+
[M + H]+ Calcd for C12H27O 187.2056
[M + Na]+
[M + Na]+ Calcd for C12H26NaO 209.1876
[M − H]−
[M − H]− Calcd for C12H25O 185.1911
Elemental analysis
Anal. Calcd for C12H26O: C, 77.35; H, 14.06.

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

8 names
  • Hexane, 1,1′-oxybis-
  • Hexyl ether
  • 1,1′-Oxybis[hexane]
  • Di-n-hexyl ether
  • n-Hexyl ether
  • Bis(1-hexyl) ether
  • NSC 9286
  • 1-Hexoxyhexane

Work with Dihexyl 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

Octyl ether629-82-3100 % similar Pentyl ether693-65-293 % similar Dibutyl ether142-96-175 % similar 2-Hexoxyethanol112-25-471 % similar 2-(Octadecyloxy)ethanol2136-72-371 % similar 3-(Hexadecyloxy)propan-1-ol23377-40-471 % similar Polyethylene glycol lauryl ether6540-99-471 % similar 3-(Dodecyloxy)propylamine7617-74-571 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

(±)-2-Dodecanol10203-28-8 Dodecanol112-53-8 2,6,8-Trimethyl-4-nonanol123-17-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook