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(Z)-11-Hexadecenal
CAS: 53939-28-9 | C16H30O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
53939-28-9
Molecular Formula:
C16H30O
Molecular Mass:
238.41 g/mol
Names and Synonyms:
(Z)-11-Hexadecenal
11-Hexadecenal, (11Z)-
11-Hexadecenal, (Z)-
(11Z)-11-Hexadecenal
cis-11-Hexadecenal
(Z)-11-Hexadecenal
(Z)-11-Hexadecenyl aldehyde
cis-11-Hexadecen-1-al
(Z)-11-Hexadecen-1-al
11(Z)-Hexadecenal
Identifiers:
SMILES:
CCCC/C=CCCCCCCCCCC=O
InChI:
InChI=1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h5-6,16H,2-4,7-15H2,1H3/b6-5-
Key Properties
Boiling Point
130-135 °C @ Press: 0.2 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 238.41 g/mol | CAS Common Chemistry |
| 238.4149999999999 g/mol | RDKit | |
| 238.22966558 g/mol | RDKit | |
| Boiling Point | 130-135 °C @ Press: 0.2 Torr | CAS Common Chemistry |
| Canonical SMILES | O=CCCCCCCCCCC=CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h5-6,16H,2-4,7-15H2,1H3/b6-5- | CAS Common Chemistry |
| InChI Key | InChIKey=AMTITFMUKRZZEE-WAYWQWQTSA-N | CAS Common Chemistry |
| Name | (Z)-11-Hexadecenal | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 5.442600000000005 | RDKit |
| Molar Refractivity | 76.28200000000005 | RDKit |
