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Nootkatone
CAS: 4674-50-4 | C15H22O
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
4674-50-4
Molecular Formula:
C15H22O
Molecular Mass:
218.34 g/mol
Names and Synonyms:
Nootkatone
2(3H)-Naphthalenone, 4,4a,5,6,7,8-hexahydro-4,4a-dimethyl-6-(1-methylethenyl)-, (4R,4aS,6R)-
4βH,5α-Eremophila-1(10),11-dien-2-one
Nootkatone
2(3H)-Naphthalenone, 4,4a,5,6,7,8-hexahydro-4,4a-dimethyl-6-(1-methylethenyl)-, [4R-(4α,4aα,6β)]-
(4R,4aS,6R)-4,4a,5,6,7,8-Hexahydro-4,4a-dimethyl-6-(1-methylethenyl)-2(3H)-naphthalenone
(+)-Nootkatone
Nootkanone
(4R,4AS,6R)-4,4a-dimethyl-6-(prop-1-en-2-yl)-4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one
Identifiers:
SMILES:
C=C(C)[C@@H]1CCC2=CC(=O)C[C@@H](C)[C@]2(C)C1
InChI:
InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m1/s1
Key Properties
Melting Point
31-34 °C @ Solvent: Methanol
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 | 218.34 g/mol | CAS Common Chemistry |
| 218.33999999999995 g/mol | RDKit | |
| 218.167065324 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Nootkatone | CAS Common Chemistry |
| Canonical SMILES | O=C1C=C2CCC(C(=C)C)CC2(C)C(C)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WTOYNNBCKUYIKC-JMSVASOKSA-N | CAS Common Chemistry |
| Melting Point | 31-34 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | (+)-Nootkatone | CAS Common Chemistry |
| Nootkatone | CAS Common Chemistry | |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.904200000000003 | RDKit |
| Molar Refractivity | 67.13300000000004 | RDKit |
