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Molecule
Ammonium Adipate
CAS: 3385-41-9 · C6H16N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3385-41-9
- Molecular Formula
- C6H16N2O4
- Molecular Mass
- 180.20 g/mol
Identifiers
CAS Registry Number
3385-41-9
SMILES
N.N.O=C(O)CCCCC(=O)O
InChI Key
ZRSKSQHEOZFGLJ-UHFFFAOYSA-N
InChI
InChI=1S/C6H10O4.2H3N/c7-5(8)3-1-2-4-6(9)10;;/h1-4H2,(H,7,8)(H,9,10);2*1H3
Names and Synonyms
- Ammonium Adipate Synonym
- Diammonium adipate Synonym
- Hexanedioic acid, ammonium salt (1:2) Synonym
- Adipic acid, diammonium salt Synonym
- Hexanedioic acid, diammonium salt Synonym
- Adipic acid ammonium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.20 g/mol | CAS Common Chemistry |
| 180.20399999999998 g/mol | RDKit | |
| 180.204 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ammonium_adipate | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCCCC(=O)O.N | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O4.2H3N/c7-5(8)3-1-2-4-6(9)10;;/h1-4H2,(H,7,8)(H,9,10);2*1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZRSKSQHEOZFGLJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Hexanedioic acid, ammonium salt (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 144.6 Ų | RDKit |
| LogP | 1.0399999999999991 | RDKit |
| 1.04 | RDKit | |
| Molar Refractivity | 43.78380000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 180.111006992 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 180.20 g/mol. Edit any field — others recompute live.
