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(E)-2-Dodecenal
CAS: 20407-84-5 | C12H22O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
20407-84-5
Molecular Formula:
C12H22O
Molecular Mass:
182.31 g/mol
Names and Synonyms:
(E)-2-Dodecenal
2-Dodecenal, (2E)-
2-Dodecenal, (E)-
(2E)-2-Dodecenal
2-trans-Dodecenal
trans-2-Dodecenal
(E)-2-Dodecenal
trans-2-Dodecen-1-al
(E)-2-Dodecen-1-al
Identifiers:
SMILES:
CCCCCCCCC/C=C/C=O
InChI:
InChI=1S/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h10-12H,2-9H2,1H3/b11-10+
Key Properties
Boiling Point
73-74 °C @ Press: 0.5 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 | 182.31 g/mol | CAS Common Chemistry |
| 182.30700000000002 g/mol | RDKit | |
| 182.167065324 g/mol | RDKit | |
| Boiling Point | 73-74 °C @ Press: 0.5 Torr | CAS Common Chemistry |
| Canonical SMILES | O=CC=CCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h10-12H,2-9H2,1H3/b11-10+ | CAS Common Chemistry |
| InChI Key | InChIKey=SSNZFFBDIMUILS-ZHACJKMWSA-N | CAS Common Chemistry |
| Name | (E)-2-Dodecenal | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.8822000000000028 | RDKit |
| Molar Refractivity | 57.81400000000004 | RDKit |
