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Emulsiphos
CAS: 19035-79-1 | C16H35KO4P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19035-79-1
Molecular Formula:
C16H35KO4P
Molecular Mass:
361.52 g/mol
Names and Synonyms:
Emulsiphos
1-Hexadecanol, 1-(dihydrogen phosphate), potassium salt (1:1)
1-Hexadecanol, dihydrogen phosphate, monopotassium salt
Emulsiphos
Potassium cetyl phosphate
Identifiers:
SMILES:
CCCCCCCCCCCCCCCCOP(=O)(O)O.[K]
InChI:
InChI=1S/C16H35O4P.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21(17,18)19;/h2-16H2,1H3,(H2,17,18,19);
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 | 361.52 g/mol | CAS Common Chemistry |
| 361.52399999999994 g/mol | RDKit | |
| 361.19100291 g/mol | RDKit | |
| Canonical SMILES | [K].O=P(O)(O)OCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C16H35O4P.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21(17,18)19;/h2-16H2,1H3,(H2,17,18,19); | CAS Common Chemistry |
| InChI Key | InChIKey=SMITZRKODWNNBA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Emulsiphos | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 16 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 66.76 Ų | RDKit |
| LogP | 5.196200000000006 | RDKit |
| Molar Refractivity | 94.06210000000006 | RDKit |
