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Adipic Anhydride
CAS: 2035-75-8 | C6H8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2035-75-8
Molecular Formula:
C6H8O3
Molecular Mass:
128.13 g/mol
Names and Synonyms:
Adipic Anhydride
2,7-Oxepanedione
Adipic anhydride
Hexanedioic anhydride
Butanedicarboxylic anhydride
Hexanedioic acid, anhydride
Cyclic adipic anhydride
Identifiers:
SMILES:
O=C1CCCCC(=O)O1
InChI:
InChI=1S/C6H8O3/c7-5-3-1-2-4-6(8)9-5/h1-4H2
Key Properties
Boiling Point
135-190 °C @ Press: 8 Torr
CAS Common Chemistry
Melting Point
60-64 °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 | 128.13 g/mol | CAS Common Chemistry |
| 128.127 g/mol | RDKit | |
| 128.047344116 g/mol | RDKit | |
| Boiling Point | 135-190 °C @ Press: 8 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C1OC(=O)CCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H8O3/c7-5-3-1-2-4-6(8)9-5/h1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JPSKCQCQZUGWNM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 60-64 °C | CAS Common Chemistry |
| Name | Adipic anhydride | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| LogP | 0.6302 | RDKit |
| Molar Refractivity | 29.56699999999999 | RDKit |
