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Molecule
2-Octenylsuccinic Anhydride
CAS: 42482-06-4 · C12H18O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 42482-06-4
- Molecular Formula
- C12H18O3
- Molecular Mass
- 210.27 g/mol
Identifiers
CAS Registry Number
42482-06-4
SMILES
CCCCCC=CCC1CC(=O)OC1=O
InChI Key
WSGFXVFLWVXTCJ-UHFFFAOYSA-N
InChI
InChI=1S/C12H18O3/c1-2-3-4-5-6-7-8-10-9-11(13)15-12(10)14/h6-7,10H,2-5,8-9H2,1H3
Names and Synonyms
- 2-Octenylsuccinic Anhydride Synonym
- 2,5-Furandione, dihydro-3-(2-octen-1-yl)- Synonym
- 2,5-Furandione, dihydro-3-(2-octenyl)- Synonym
- Dihydro-3-(2-octen-1-yl)-2,5-furandione Synonym
- 2-Octenylsuccinic anhydride Synonym
- (2-Octen-1-yl)succinic anhydride Synonym
- 3-(Oct-2-enyl)dihydrofuran-2,5-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 210.27 g/mol | CAS Common Chemistry |
| 210.27299999999994 g/mol | RDKit | |
| 210.273 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(=O)C(CC=CCCCCC)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H18O3/c1-2-3-4-5-6-7-8-10-9-11(13)15-12(10)14/h6-7,10H,2-5,8-9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WSGFXVFLWVXTCJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Octenylsuccinic anhydride | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 2.6027000000000005 | RDKit |
| 2.6027 | RDKit | |
| 2.85 | chempirical lib | |
| Molar Refractivity | 57.10500000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 210.125594436 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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MW = 210.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H18O3.
