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Molecule
Adipic Anhydride
CAS: 2035-75-8 · C6H8O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2035-75-8
- Molecular Formula
- C6H8O3
- Molecular Mass
- 128.13 g/mol
Identifiers
CAS Registry Number
2035-75-8
SMILES
O=C1CCCCC(=O)O1
InChI Key
JPSKCQCQZUGWNM-UHFFFAOYSA-N
InChI
InChI=1S/C6H8O3/c7-5-3-1-2-4-6(8)9-5/h1-4H2
Names and Synonyms
- Adipic Anhydride Synonym
- 2,7-Oxepanedione Synonym
- Adipic anhydride Synonym
- Hexanedioic anhydride Synonym
- Butanedicarboxylic anhydride Synonym
- Hexanedioic acid, anhydride Synonym
- Cyclic adipic anhydride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Canonical SMILES | O=C1OC(=O)CCCC1 | CAS Common Chemistry |
| Molecular Mass | 128.13 g/mol | CAS Common Chemistry |
| 128.127 g/mol | RDKit | |
| 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 |
| 43.37 Ų | RDKit | |
| LogP | 0.6302 | RDKit |
| Molar Refractivity | 29.56699999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 128.047344116 g/mol | RDKit |
| Boiling Point | 135-190 °C @ 8 Torr | CAS Common Chemistry |
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 = 128.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H8O3.
