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Molecule
Emulsiphos
CAS: 19035-79-1 · C16H35KO4P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 19035-79-1
- Molecular Formula
- C16H35KO4P
- Molecular Mass
- 361.52 g/mol
Identifiers
CAS Registry Number
19035-79-1
SMILES
CCCCCCCCCCCCCCCCOP(=O)(O)O.[K]
InChI Key
SMITZRKODWNNBA-UHFFFAOYSA-N
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);
Names and Synonyms
- Emulsiphos Common Name
- 1-Hexadecanol, 1-(dihydrogen phosphate), potassium salt (1:1) Synonym
- 1-Hexadecanol, dihydrogen phosphate, monopotassium salt Synonym
- Emulsiphos Synonym
- Potassium cetyl phosphate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 361.52 g/mol | CAS Common Chemistry |
| 361.52399999999994 g/mol | RDKit | |
| 361.524 g/mol | RDKit | |
| 362.532 g/mol | chempirical lib | |
| 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 |
| 5.1962 | RDKit | |
| Molar Refractivity | 94.06210000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 361.19100291 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
External Resources
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MW = 361.52 g/mol. Edit any field — others recompute live.
