Chemical Properties of Nootkatone (CAS 4674-50-4)

Nootkatone

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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)C1
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
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Physical Properties

Property Value Unit Source
Δf 112.35 kJ/mol Joback Calculated Property
Δfgas -212.82 kJ/mol Joback Calculated Property
Δfus 15.00 kJ/mol Joback Calculated Property
Δvap 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]   Show Hide
Inp 1807.00 NIST
Inp 1765.00 NIST
Inp 1781.00 NIST
Inp 1780.00 NIST
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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
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Inp 1834.00 NIST
Inp 1798.00 NIST
I [2504.00; 2563.00]   Show Hide
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] Show Hide
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

(-)-nootkatone. Solavetivone. Stigmast-4-en-3-one. 4-Pregnen-3-one. «gamma»-Sitostenone. 4-Campestene-3-one. Cholest-4-en-3-one. Ergosta-4,22-dien-3-one. 4,22-Stigmastadiene-3-one. 2(3H)-Naphthalenone, 4,4a,5,6,7,8-hexahydro-4,4a-dimethyl-6-(1-methylethylidene)-, (4R-cis)-. «beta»-Vetivone. 3-Oxoandrost-4-ene-17B-carboxaldehyde. Progesterone. 24-Norursa-3,12-dien-11-one. Androsta-4-ene-3,17-dione, 1alpha-deuterio-.

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.