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2-Propenoic Acid, 2-(Phosphonooxy)-, Compd. With Cyclohexanamine (1:1)
CAS: 10526-80-4 | C9H18NO6P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10526-80-4
Molecular Formula:
C9H18NO6P
Molecular Mass:
267.22 g/mol
Names and Synonyms:
2-Propenoic Acid, 2-(Phosphonooxy)-, Compd. With Cyclohexanamine (1:1)
2-Propenoic acid, 2-(phosphonooxy)-, compd. with cyclohexanamine (1:1)
Acrylic acid, 2-hydroxy-, dihydrogen phosphate, compd. with cyclohexylamine (1:1)
Cyclohexylamine, compd. with 2-hydroxyacrylic acid, di-H phosphate (1:1)
Cyclohexylammonium phosphoenolpyruvate
Identifiers:
SMILES:
C=C(OP(=O)(O)O)C(=O)O.NC1CCCCC1
InChI:
InChI=1S/C6H13N.C3H5O6P/c7-6-4-2-1-3-5-6;1-2(3(4)5)9-10(6,7)8/h6H,1-5,7H2;1H2,(H,4,5)(H2,6,7,8)
Key Properties
Density
1.36 g/cm³
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 | 267.22 g/mol | CAS Common Chemistry |
| 267.21799999999996 g/mol | RDKit | |
| 267.08717392600005 g/mol | RDKit | |
| 267.218 g/mol | RDKit | |
| Density | 1.36 g/cm³ | CAS Common Chemistry |
| 1.36 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C(O)C(OP(=O)(O)O)=C.NC1CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H13N.C3H5O6P/c7-6-4-2-1-3-5-6;1-2(3(4)5)9-10(6,7)8/h6H,1-5,7H2;1H2,(H,4,5)(H2,6,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=VHFCNZDHPABZJO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Propenoic acid, 2-(phosphonooxy)-, compd. with cyclohexanamine (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 7 | chempirical lib | |
| Hydrogen Bond Donors | 4 | RDKit |
| 5 | chempirical lib | |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 130.08 Ų | RDKit |
| 143.67 Ų | chempirical lib | |
| LogP | 0.9717999999999996 | RDKit |
| 0.9718 | RDKit | |
| 1.42 | chempirical lib | |
| Molar Refractivity | 60.96530000000003 | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib |
Related Molecules
Other compounds with formula C9H18NO6P
