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Molecule
N-Octyl Bicycloheptene Dicarboximide
CAS: 113-48-4 · C17H25NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 113-48-4
- Molecular Formula
- C17H25NO2
- Molecular Mass
- 275.39 g/mol
Identifiers
CAS Registry Number
113-48-4
SMILES
CCCCC(CC)CN1C(=O)C2C3C=CC(C3)C2C1=O
InChI Key
WLLGXSLBOPFWQV-UHFFFAOYSA-N
InChI
InChI=1S/C17H25NO2/c1-3-5-6-11(4-2)10-18-16(19)14-12-7-8-13(9-12)15(14)17(18)20/h7-8,11-15H,3-6,9-10H2,1-2H3
Names and Synonyms
- N-Octyl Bicycloheptene Dicarboximide Common Name
- 4,7-Methano-1H-isoindole-1,3(2H)-dione, 2-(2-ethylhexyl)-3a,4,7,7a-tetrahydro- Synonym
- 5-Norbornene-2,3-dicarboximide, N-(2-ethylhexyl)- Synonym
- 2-(2-Ethylhexyl)-3a,4,7,7a-tetrahydro-4,7-methano-1H-isoindole-1,3(2H)-dione Synonym
- MGK 264 Synonym
- N-(2-Ethylhexyl)bicyclo-(2,2,1)-5-heptene-2,3-dicarboximide Synonym
- Octacide 264 Synonym
- Synergist 264 Synonym
- Van Dyk 264 Synonym
- N-(2-Ethylhexyl)-5-norbornene-2,3-dicarboximide Synonym
- Dicarboximide Synonym
- Carboximide Synonym
- Octylbicycloheptenedicarboximide Synonym
- Synepirin 222 Synonym
- NSC 36678 Synonym
- NSC 406879 Synonym
- ENT 8184 Synonym
- Zengxiaoan Synonym
- 2-(2-Ethylhexyl)-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 275.39 g/mol | CAS Common Chemistry |
| 275.39200000000005 g/mol | RDKit | |
| 275.392 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/N-Octyl_bicycloheptene_dicarboximide | CAS Common Chemistry |
| Canonical SMILES | O=C1N(C(=O)C2C3C=CC(C3)C12)CC(CC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C17H25NO2/c1-3-5-6-11(4-2)10-18-16(19)14-12-7-8-13(9-12)15(14)17(18)20/h7-8,11-15H,3-6,9-10H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WLLGXSLBOPFWQV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -20 °C | CAS Common Chemistry |
| Name | Dicarboximide | CAS Common Chemistry |
| N-Octyl bicycloheptene dicarboximide | CAS Common Chemistry | |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.38 Ų | RDKit |
| 37.15 Ų | chempirical lib | |
| LogP | 3.009900000000002 | RDKit |
| 3.0099 | RDKit | |
| Molar Refractivity | 77.74300000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7647 | RDKit |
| 0.76 | chempirical lib | |
| Exact Mass | 275.18852904 g/mol | RDKit |
| Boiling Point | 158.2 °C @ 2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 275.39 g/mol. Edit any field — others recompute live.
