- 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+/m0/s1
- InChI Key
- WTOYNNBCKUYIKC-SLEUVZQESA-N
- Formula
- C15H22O
- SMILES
-
C=C(C)C1CCC2=CC(=O)CC(C)C2(C)C
1 - Molecular Weight1
- 218.33
- CAS
- 4674-50-4
- Other Names
-
- 2(3H)-Naphthalenone, 4,4a,5,6,7,8-hexahydro-4,4a-dimethyl-6-(1-methylethenyl)-, [4R-(4«alpha»,4a«alpha»,6«beta»)]-
- (4R,4aS,6R)-4,4a-Dimethyl-6-(prop-1-en-2-yl)-4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one
- 4«beta»H,5«alpha»-Eremophila-1(10),11-dien-2-one
- 4«beta»H,5«alpha»-Eremorphila-1(10)11-dien-2-one
- 4,4a,5,6,7,8-Hexahydro-4,4a-dimethyl-6-(1-methylethenyl)-2(3H)-naphthalenone, [4R-(4«alpha»,4a«alpha»,6«beta»)]-
- 6-Isopropenyl-4,4a-dimethyl-4,4a,5,6,7,8-hexahydro-2(3H)-naphthalenone-, [4R-(4«alpha»,4a«alpha»,6«beta»)]-
- (+)-5,6-dimethyl-8-isopropenylbicyclo[4.4.0]dec-1-en-3-one
- 2(3H)-Naphthalenone, 4,4a,5,6,7,8-hexahydro-4,4a-dimethyl-6-(1-methylethenyl)-, (4R,4aS,6R)-
- (+)-Nootkatone
- Nootkanone
- Nootkatane
- [4R-(4«alpha»,4a«alpha»,6«beta»)]-4,4a,5,6,7,8-hexahydro-4,4a-dimethyl-6-(1-methylvinyl)naphthalen-2(3H)-one
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Inp : Non-polar retention indices.
- I : Polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfG° | 112.35 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -212.82 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 15.00 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 52.65 | kJ/mol | Joback Calculated Property |
| log10WS | -4.15 | Crippen Calculated Property | |
| logPoct/wat | 3.904 | Crippen Calculated Property | |
| McVol | 193.460 | ml/mol | McGowan Calculated Property |
| Pc | 2098.42 | kPa | Joback Calculated Property |
| Inp | [1751.00; 1837.00] |
|
|
| Inp | 1807.00 | NIST | |
| Inp | 1765.00 | NIST | |
| Inp | 1781.00 | NIST | |
| Inp | 1780.00 | NIST | |
| Inp | 1834.00 | NIST | |
| Inp | 1823.00 | NIST | |
| Inp | 1798.00 | NIST | |
| Inp | 1819.00 | NIST | |
| Inp | 1763.00 | NIST | |
| Inp | 1834.00 | NIST | |
| Inp | 1833.00 | NIST | |
| Inp | 1800.00 | NIST | |
| Inp | 1780.00 | NIST | |
| Inp | 1775.00 | NIST | |
| Inp | 1780.00 | NIST | |
| Inp | 1780.00 | NIST | |
| Inp | 1803.00 | NIST | |
| Inp | 1775.00 | NIST | |
| Inp | 1780.00 | NIST | |
| Inp | 1837.00 | NIST | |
| Inp | 1814.00 | NIST | |
| Inp | 1820.00 | NIST | |
| Inp | 1814.00 | NIST | |
| Inp | 1814.00 | NIST | |
| Inp | 1822.00 | NIST | |
| Inp | 1820.00 | NIST | |
| Inp | 1820.00 | NIST | |
| Inp | 1820.00 | NIST | |
| Inp | 1802.00 | NIST | |
| Inp | 1799.00 | NIST | |
| Inp | 1794.00 | NIST | |
| Inp | 1774.00 | NIST | |
| Inp | 1775.00 | NIST | |
| Inp | 1799.00 | NIST | |
| Inp | 1802.00 | NIST | |
| Inp | 1834.00 | NIST | |
| Inp | 1835.00 | NIST | |
| Inp | Outlier 1751.00 | NIST | |
| Inp | 1790.00 | NIST | |
| Inp | 1823.00 | NIST | |
| Inp | 1798.00 | NIST | |
| Inp | 1775.00 | NIST | |
| Inp | 1780.00 | NIST | |
| Inp | 1775.00 | NIST | |
| Inp | 1801.00 | NIST | |
| Inp | 1798.00 | NIST | |
| Inp | 1805.00 | NIST | |
| Inp | 1806.00 | NIST | |
| Inp | 1807.00 | NIST | |
| Inp | 1810.00 | NIST | |
| Inp | 1819.00 | NIST | |
| Inp | 1800.00 | NIST | |
| Inp | 1812.00 | NIST | |
| Inp | 1833.00 | NIST | |
| Inp | 1816.00 | NIST | |
| Inp | 1797.00 | NIST | |
| Inp | 1781.00 | NIST | |
| Inp | 1795.00 | NIST | |
| Inp | 1797.00 | NIST | |
| Inp | 1802.00 | NIST | |
| Inp | 1807.00 | NIST | |
| Inp | 1820.00 | NIST | |
| Inp | 1794.00 | NIST | |
| Inp | 1834.00 | NIST | |
| Inp | 1798.00 | NIST | |
| I | [2504.00; 2563.00] |
|
|
| I | 2527.00 | NIST | |
| I | 2563.00 | NIST | |
| I | 2539.00 | NIST | |
| I | 2563.00 | NIST | |
| I | 2506.00 | NIST | |
| I | 2515.00 | NIST | |
| I | 2525.00 | NIST | |
| I | 2526.00 | NIST | |
| I | 2532.00 | NIST | |
| I | 2563.00 | NIST | |
| I | 2563.00 | NIST | |
| I | 2544.00 | NIST | |
| I | 2504.00 | NIST | |
| I | 2522.00 | NIST | |
| I | 2554.00 | NIST | |
| I | 2515.00 | NIST | |
| I | 2515.00 | NIST | |
| I | 2527.00 | NIST | |
| Tboil | 637.25 | K | Joback Calculated Property |
| Tc | 875.13 | K | Joback Calculated Property |
| Tfus | 366.05 | K | Joback Calculated Property |
| Vc | 0.730 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [540.13; 657.81] | J/mol×K | [637.25; 875.13] |
|
| Cp,gas | 540.13 | J/mol×K | 637.25 | Joback Calculated Property |
| Cp,gas | 562.46 | J/mol×K | 676.90 | Joback Calculated Property |
| Cp,gas | 583.51 | J/mol×K | 716.54 | Joback Calculated Property |
| Cp,gas | 603.42 | J/mol×K | 756.19 | Joback Calculated Property |
| Cp,gas | 622.34 | J/mol×K | 795.83 | Joback Calculated Property |
| Cp,gas | 640.42 | J/mol×K | 835.48 | Joback Calculated Property |
| Cp,gas | 657.81 | J/mol×K | 875.13 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Nootkatone.
Sources
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Outlier This icon means
that the value is more than 2 standard deviations away from the
property mean.