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Molecule
Perillartine
CAS: 30950-27-7 · C10H15NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 30950-27-7
- Molecular Formula
- C10H15NO
- Molecular Mass
- 165.24 g/mol
Identifiers
CAS Registry Number
30950-27-7
SMILES
C=C(C)C1CC=C(/C=N/O)CC1
InChI Key
XCOJIVIDDFTHGB-YRNVUSSQNA-N
InChI
InChI=1/C10H15NO/c1-8(2)10-5-3-9(4-6-10)7-11-12/h3,7,10,12H,1,4-6H2,2H3/b11-7+
Names and Synonyms
- Perillartine Synonym
- 1-Cyclohexene-1-carboxaldehyde, 4-(1-methylethenyl)-, oxime, [C(E)]- Synonym
- 1-Cyclohexene-1-carboxaldehyde, 4-(1-methylethenyl)-, oxime, (E)- Synonym
- 1-Cyclohexene-1-carboxaldehyde, 4-isopropenyl-, oxime, (E)- Synonym
- Perillartine Synonym
- DL-Perillartine Synonym
- (±)-Perillartine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 165.24 g/mol | CAS Common Chemistry |
| 165.23599999999996 g/mol | RDKit | |
| 165.236 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Perillartine | CAS Common Chemistry |
| Canonical SMILES | ON=CC1=CCC(C(=C)C)CC1 | CAS Common Chemistry |
| InChI | InChI=1/C10H15NO/c1-8(2)10-5-3-9(4-6-10)7-11-12/h3,7,10,12H,1,4-6H2,2H3/b11-7+ | CAS Common Chemistry |
| InChI Key | InChIKey=XCOJIVIDDFTHGB-YRNVUSSQNA-N | CAS Common Chemistry |
| Melting Point | 100-102 °C | CAS Common Chemistry |
| Name | Perillartine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 32.59 Ų | RDKit |
| LogP | 2.7490000000000006 | RDKit |
| 2.749 | RDKit | |
| Molar Refractivity | 50.51650000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 165.1153641 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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| 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 = 165.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H15NO.
