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Adipic Acid
CAS: 124-04-9 | C6H10O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
124-04-9
Molecular Formula:
C6H10O4
Molecular Weight:
146.14200000000002 g/mol
Names and Synonyms:
Adipic Acid
Edenol 1208
Rhodiacid AA
NSC 87836
NSC 7622
E 355
Inipol DS
Asapic
Adilactetten
Acinetten
Acifloctin
1,6-Hexanedioic acid
1,4-Butanedicarboxylic acid
Adipinic acid
Adipic acid
Hexanedioic acid
Identifiers:
SMILES:
O=C(O)CCCCC(=O)O
InChI:
InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 146.14 g/mol | Legacy Database |
| density | 1.36 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Adipic_acid None | Legacy Database |
| cas-boiling-point | 338 °C None | Legacy Database |
| cas-canonical-smile | O=C(O)CCCCC(=O)O None | Legacy Database |
| cas-density | 1.360 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10) None | Legacy Database |
| cas-inchi-key | InChIKey=WNLRTRBMVRJNCN-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 152 °C None | Legacy Database |
| cas-name | Adipic acid None | Legacy Database |
| wikipedia-name | Adipic acid None | Legacy Database |
| LogP | 0.716 | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.73959999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 146.14200000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 146.0579088 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 5 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 74.6 Ų | RDKit |
