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Molecule
Dicetyl Phosphate
CAS: 2197-63-9 · C32H67O4P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2197-63-9
- Molecular Formula
- C32H67O4P
- Molecular Mass
- 546.86 g/mol
Identifiers
CAS Registry Number
2197-63-9
SMILES
CCCCCCCCCCCCCCCCOP(=O)(O)OCCCCCCCCCCCCCCCC
InChI Key
RNPXCFINMKSQPQ-UHFFFAOYSA-N
InChI
InChI=1S/C32H67O4P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-37(33,34)36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3,(H,33,34)
Names and Synonyms
- Dicetyl Phosphate Common Name
- 1-Hexadecanol, 1,1′-(hydrogen phosphate) Synonym
- 1-Hexadecanol, hydrogen phosphate Synonym
- Dicetyl phosphate Synonym
- Dicetyl hydrogen phosphate Synonym
- Dihexadecyl hydrogen phosphate Synonym
- Dihexadecyl phosphate Synonym
- Bis(hexadecyl) phosphate Synonym
- Di(hexadecyl) monohydrogen phosphate Synonym
- Di-n-hexadecyl phosphate Synonym
- Phosphoric acid dihexadecyl ester Synonym
- DAP 60H Synonym
- NSC 12429 Synonym
- Crodafos CS 20A Synonym
- CS 20A Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Canonical SMILES | O=P(O)(OCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| Molecular Mass | 546.86 g/mol | CAS Common Chemistry |
| 546.8580000000004 g/mol | RDKit | |
| 546.858 g/mol | RDKit | |
| InChI | InChI=1S/C32H67O4P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-37(33,34)36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3,(H,33,34) | CAS Common Chemistry |
| InChI Key | InChIKey=RNPXCFINMKSQPQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 68-70 °C | CAS Common Chemistry |
| Name | Dicetyl phosphate | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 32 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 55.760000000000005 Ų | RDKit |
| 55.76 Ų | RDKit | |
| LogP | 12.082599999999982 | RDKit |
| 12.0826 | RDKit | |
| 11.99 | chempirical lib | |
| Molar Refractivity | 162.35329999999968 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 546.477697254 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 546.86 g/mol. Edit any field — others recompute live.
