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2-Octenylsuccinic Anhydride
CAS: 42482-06-4 | C12H18O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
42482-06-4
Molecular Formula:
C12H18O3
Molecular Mass:
210.27 g/mol
Names and Synonyms:
2-Octenylsuccinic Anhydride
2,5-Furandione, dihydro-3-(2-octen-1-yl)-
2,5-Furandione, dihydro-3-(2-octenyl)-
Dihydro-3-(2-octen-1-yl)-2,5-furandione
2-Octenylsuccinic anhydride
(2-Octen-1-yl)succinic anhydride
3-(Oct-2-enyl)dihydrofuran-2,5-dione
Identifiers:
SMILES:
CCCCCC=CCC1CC(=O)OC1=O
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
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 | 210.27 g/mol | CAS Common Chemistry |
| 210.27299999999994 g/mol | RDKit | |
| 210.125594436 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 |
| LogP | 2.6027000000000005 | RDKit |
| Molar Refractivity | 57.10500000000003 | RDKit |
