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Tetradecanoyl Chloride
CAS: 112-64-1 | C14H27ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
112-64-1
Molecular Formula:
C14H27ClO
Molecular Mass:
246.82 g/mol
Names and Synonyms:
Tetradecanoyl Chloride
Tetradecanoyl chloride
Myristoyl chloride
n-Tetradecanoyl chloride
Myristic acid chloride
Tetradecanoic acid chloride
NSC 9417
Tetradecanoic acid, anhydride with carbonochloridic acid
Identifiers:
SMILES:
CCCCCCCCCCCCCC(=O)Cl
InChI:
InChI=1S/C14H27ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3
Key Properties
Boiling Point
145-148 °C @ Press: 5 Torr
CAS Common Chemistry
Melting Point
-1 °C
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 | 246.82 g/mol | CAS Common Chemistry |
| 246.82199999999995 g/mol | RDKit | |
| 246.175043164 g/mol | RDKit | |
| Boiling Point | 145-148 °C @ Press: 5 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)CCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C14H27ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LPWCRLGKYWVLHQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -1 °C | CAS Common Chemistry |
| Name | Tetradecanoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 5.452900000000005 | RDKit |
| Molar Refractivity | 71.93800000000006 | RDKit |
