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12-Methyltridecanal
CAS: 75853-49-5 | C14H28O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
75853-49-5
Molecular Formula:
C14H28O
Molecular Mass:
212.38 g/mol
Names and Synonyms:
12-Methyltridecanal
Tridecanal, 12-methyl-
12-Methyltridecanal
Identifiers:
SMILES:
CC(C)CCCCCCCCCCC=O
InChI:
InChI=1S/C14H28O/c1-14(2)12-10-8-6-4-3-5-7-9-11-13-15/h13-14H,3-12H2,1-2H3
Key Properties
Boiling Point
86-88 °C @ Press: 0.3 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 | 212.38 g/mol | CAS Common Chemistry |
| 212.37699999999995 g/mol | RDKit | |
| 212.214015516 g/mol | RDKit | |
| Boiling Point | 86-88 °C @ Press: 0.3 Torr | CAS Common Chemistry |
| Canonical SMILES | O=CCCCCCCCCCCC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H28O/c1-14(2)12-10-8-6-4-3-5-7-9-11-13-15/h13-14H,3-12H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OQWNKUAZQSLNSR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 12-Methyltridecanal | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 4.742300000000005 | RDKit |
| Molar Refractivity | 67.07200000000006 | RDKit |
