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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
Names and Synonyms:
Civetone
9-Cycloheptadecen-1-one, (9Z)-
9-Cycloheptadecen-1-one, (Z)-
Civetone
(9Z)-9-Cycloheptadecen-1-one
cis-Civetone
(Z)-Cycloheptadec-9-enone
(Z)-Civetone
Identifiers:
SMILES:
O=C1CCCCCCC/C=CCCCCCCC1
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-
Key Properties
Boiling Point
343 °C
CAS Common Chemistry
Melting Point
32.5 °C
CAS Common Chemistry
Density
0.92 g/cm³
CAS Common Chemistry
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 | 250.43 g/mol | CAS Common Chemistry |
| 250.42599999999993 g/mol | RDKit | |
| 250.22966558 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.917 g/cm3 @ Temp: 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 |
| Molar Refractivity | 78.78500000000005 | RDKit |
