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Molecule
Dodecylsuccinic Anhydride
CAS: 2561-85-5 · C16H28O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2561-85-5
- Molecular Formula
- C16H28O3
- Molecular Mass
- 268.40 g/mol
Identifiers
CAS Registry Number
2561-85-5
SMILES
CCCCCCCCCCCCC1CC(=O)OC1=O
InChI Key
YAXXOCZAXKLLCV-UHFFFAOYSA-N
InChI
InChI=1S/C16H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-13-15(17)19-16(14)18/h14H,2-13H2,1H3
Names and Synonyms
- Dodecylsuccinic Anhydride Synonym
- 2,5-Furandione, 3-dodecyldihydro- Synonym
- Succinic anhydride, dodecyl- Synonym
- 3-Dodecyldihydro-2,5-furandione Synonym
- Dodecylsuccinic anhydride Synonym
- 1,2-Tetradecanedicarboxylic anhydride Synonym
- n-Dodecylsuccinic anhydride Synonym
- Dodecylsuccinic acid anhydride Synonym
- NSC 77128 Synonym
- 3-Dodecyloxolane-2,5-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 268.40 g/mol | CAS Common Chemistry |
| 268.39699999999993 g/mol | RDKit | |
| 268.397 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(=O)C(C1)CCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C16H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-13-15(17)19-16(14)18/h14H,2-13H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YAXXOCZAXKLLCV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 72-74 °C | CAS Common Chemistry |
| Name | Dodecylsuccinic anhydride | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 4.387100000000004 | RDKit |
| 4.3871 | RDKit | |
| 4.77 | chempirical lib | |
| Molar Refractivity | 75.66700000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.875 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 268.203844756 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 268.40 g/mol. Edit any field — others recompute live.
