Dihexyl maleate
Properties
- Molecular formula
- C16H28O4
- Molar mass
- 284.40 g/mol
- Exact mass
- 284.1988 Da
- logP
- 3.79Crippen estimate
- Polar surface area
- 52.6 Ų
- H-bond donors / acceptors
- 0 / 4
- Rotatable bonds
- 12
- Double bonds
- ZE/Z, in SMILES order
Hazards
No GHS classification is on file for this compound. That is not evidence that it is harmless.
Identifiers
CAS number
16064-83-8SMILES
CCCCCCOC(=O)/C=C\C(=O)OCCCCCCInChIKey
QMCVOSQFZZCSLN-QXMHVHEDSA-NInChI
InChI=1S/C16H28O4/c1-3-5-7-9-13-19-15(17)11-12-16(18)20-14-10-8-6-4-2/h11-12H,3-10,13-14H2,1-2H3/b12-11-Characterization data
Calculated from the structure, in the form journals print them.
¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 6.49 (s, 2H), 4.08 (t, J = 7.0 Hz, 4H), 1.67 (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 166.6, 135.5, 68.4, 32.2, 30.0, 26.2, 23.1, 14.0.[M + H]+
[M + H]+ Calcd for C16H29O4 285.2060[M + Na]+
[M + Na]+ Calcd for C16H28NaO4 307.1880[M − H]−
[M − H]− Calcd for C16H27O4 283.1915Elemental analysis
Anal. Calcd for C16H28O4: C, 67.57; H, 9.92.Weigh it out
Type any one amount. The others follow from the molar mass.
Work with Dihexyl maleate
Similar compounds
Di-n-octyl maleate2915-53-9100 % similar
Dibutyl fumarate105-75-984 % similar
Dibutyl maleate105-76-084 % similar
Monooctyl maleate2370-71-077 % similar
Sodium stearyl fumarate4070-80-871 % similar
Hexadecyl acrylate13402-02-370 % similar
Decyl acrylate2156-96-970 % similar
Lauryl acrylate2156-97-070 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.