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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
Names and Synonyms:
Dicetyl Phosphate
1-Hexadecanol, 1,1′-(hydrogen phosphate)
1-Hexadecanol, hydrogen phosphate
Dicetyl phosphate
Dicetyl hydrogen phosphate
Dihexadecyl hydrogen phosphate
Dihexadecyl phosphate
Bis(hexadecyl) phosphate
Di(hexadecyl) monohydrogen phosphate
Di-n-hexadecyl phosphate
Phosphoric acid dihexadecyl ester
DAP 60H
NSC 12429
Crodafos CS 20A
CS 20A
Identifiers:
SMILES:
CCCCCCCCCCCCCCCCOP(=O)(O)OCCCCCCCCCCCCCCCC
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)
Key Properties
Melting Point
68-70 °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 | 546.86 g/mol | CAS Common Chemistry |
| 546.8580000000004 g/mol | RDKit | |
| 546.477697254 g/mol | RDKit | |
| Canonical SMILES | O=P(O)(OCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| 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 |
| LogP | 12.082599999999982 | RDKit |
| Molar Refractivity | 162.35329999999968 | RDKit |
