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Molecule
Civetone
CAS: 542-46-1 · C17H30O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 542-46-1
- Molecular Formula
- C17H30O
- Molecular Mass
- 250.43 g/mol
Identifiers
CAS Registry Number
542-46-1
SMILES
O=C1CCCCCCC/C=CCCCCCCC1
InChI Key
ZKVZSBSZTMPBQR-UPHRSURJSA-N
InChI
InChI=1S/C17H30O/c18-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-17/h1-2H,3-16H2/b2-1-
Names and Synonyms
- Civetone Synonym
- 9-Cycloheptadecen-1-one, (9Z)- Synonym
- 9-Cycloheptadecen-1-one, (Z)- Synonym
- Civetone Synonym
- (9Z)-9-Cycloheptadecen-1-one Synonym
- cis-Civetone Synonym
- (Z)-Cycloheptadec-9-enone Synonym
- (Z)-Civetone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 250.43 g/mol | CAS Common Chemistry |
| 250.42599999999993 g/mol | RDKit | |
| 250.426 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.917 g/cm3 @ 334 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Civetone | CAS Common Chemistry |
| Boiling Point | 343 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1CCCCCCCC=CCCCCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C17H30O/c18-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-17/h1-2H,3-16H2/b2-1- | CAS Common Chemistry |
| InChI Key | InChIKey=ZKVZSBSZTMPBQR-UPHRSURJSA-N | CAS Common Chemistry |
| Melting Point | 32.5 °C | CAS Common Chemistry |
| Name | Civetone | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 5.586700000000006 | RDKit |
| 5.5867 | RDKit | |
| 5.68 | chempirical lib | |
| Molar Refractivity | 78.78500000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8235 | RDKit |
| 0.82 | chempirical lib | |
| Exact Mass | 250.22966558 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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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 = 250.43 g/mol; density = 0.920 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H30O.
