Chemical Properties of 2-Buten-1-one, 1-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-, (E)- (CAS 23726-93-4)

2-Buten-1-one, 1-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-, (E)-

PDF Excel Molecule Calculator
InChI
InChI=1S/C13H18O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5-8H,9H2,1-4H3/b7-5+
InChI Key
POIARNZEYGURDG-FNORWQNLSA-N
Formula
C13H18O
SMILES
CC=CC(=O)C1=C(C)C=CCC1(C)C
Molecular Weight1
190.28
CAS
23726-93-4
Other Names
  • «beta»-Damascenone
  • trans-«beta»-Damascenone
  • Damascenone
  • Damascenone, trans-
  • 2,6,6-Trimethyl-1-trans-crotonoyl-1,3-cyclohexadiene
  • (2E)-1-(2,6,6-Trimethyl-1,3-cyclohexadien-1-yl)-2-buten-1-one
  • «beta»-(E)-Damascenone
  • 1-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-2-buten-1-one, trans-
  • (2 E)-1-(2,6,6-trimethylcyclohexane-1,3-dien-1-yl)but-2-en-1-one
  • (E)-«beta»-Damascenone
  • trans-Damascenone
  • 1-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-2-buten-1-one («beta»-damascenone)
  • (2 E)-1-(2,6,6-trimethylcyclohexane-1,3-dien-1-yl)but-2-en-1-one («beta»-damascenone)
  • (E)-1-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-2-buten-1-one
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Physical Properties

Property Value Unit Source
Δf 69.50 kJ/mol Joback Calculated Property
Δfgas -144.83 kJ/mol Joback Calculated Property
Δfus 18.43 kJ/mol Joback Calculated Property
Δvap 52.42 kJ/mol Joback Calculated Property
log10WS -3.76 Crippen Calculated Property
logPoct/wat 3.434 Crippen Calculated Property
McVol 171.840 ml/mol McGowan Calculated Property
Pc 2358.78 kPa Joback Calculated Property
Inp [1349.00; 1417.00]   Show Hide
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Tboil 582.94 K Joback Calculated Property
Tc 804.13 K Joback Calculated Property
Tfus 338.96 K Joback Calculated Property
Vc 0.652 m3/kmol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas [417.12; 505.11] J/mol×K [582.94; 804.13] Show Hide
Cp,gas 417.12 J/mol×K 582.94 Joback Calculated Property
Cp,gas 433.84 J/mol×K 619.80 Joback Calculated Property
Cp,gas 449.57 J/mol×K 656.67 Joback Calculated Property
Cp,gas 464.42 J/mol×K 693.53 Joback Calculated Property
Cp,gas 478.54 J/mol×K 730.40 Joback Calculated Property
Cp,gas 492.06 J/mol×K 767.26 Joback Calculated Property
Cp,gas 505.11 J/mol×K 804.13 Joback Calculated Property

Similar Compounds

2-Buten-1-one, 1-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-. Damascenone A. 1,3-Cyclohexadiene-1-carboxaldehyde, 2,6,6-trimethyl-. 4-(2,6,6-Trimethylcyclohexa-1,3-dienyl)but-3-en-2-one. Selina 2,4-diene. 1,3-Cyclohexadiene, 1,2,6,6-tetramethyl-. 2-Buten-1-one, 1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-. 2-Butanone, 4-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-. 1,3-Cyclohexadiene-1-carboxylic acid, 2,6,6-trimethyl-, ethyl ester. Eudesma-2,4,11-triene. 3-Oxo-«beta»-ionone. 2-Cyclohexen-1-one, 2,4,4-trimethyl-3-(3-oxo-1-butenyl)-. dehydroionene. Isomethyl-«alpha»-damascone. Allyl ionone.

Find more compounds similar to 2-Buten-1-one, 1-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-, (E)-.

Sources

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Outlier This icon means that the value is more than 2 standard deviations away from the property mean.