Chemical Properties of 2-Cyclohexen-1-one, 4-(3-hydroxy-1-butenyl)-3,5,5-trimethyl- (CAS 34318-21-3)

2-Cyclohexen-1-one, 4-(3-hydroxy-1-butenyl)-3,5,5-trimethyl-

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InChI
InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-7,10,12,14H,8H2,1-4H3/b6-5+
InChI Key
MDCGEAGEQVMWPE-AATRIKPKSA-N
Formula
C13H20O2
SMILES
CC1=CC(=O)CC(C)(C)C1C=CC(C)O
Molecular Weight1
208.30
CAS
34318-21-3
Other Names
  • 3-Oxo-«alpha»-ionol
  • 4-(3-Hydroxy-1-butenyl)-3,5,5-trimethyl-2-cyclohexen-1-one
  • 4-(3-Hydroxybut-1-enyl)-3,5,5-trimethylcyclohex-2-en-1-one

Physical Properties

Property Value Unit Source
Δf -91.47 kJ/mol Joback Calculated Property
Δfgas -394.11 kJ/mol Joback Calculated Property
Δfus 17.14 kJ/mol Joback Calculated Property
Δvap 64.95 kJ/mol Joback Calculated Property
log10WS -3.04 Crippen Calculated Property
logPoct/wat 2.485 Crippen Calculated Property
McVol 182.010 ml/mol McGowan Calculated Property
Pc 2400.57 kPa Joback Calculated Property
Inp [1611.00; 1682.00]   Show Hide
Inp 1631.00 NIST
Inp 1646.90 NIST
Inp 1632.00 NIST
Inp 1629.00 NIST
Inp 1627.00 NIST
Inp 1630.00 NIST
Inp 1656.00 NIST
Inp 1660.00 NIST
Inp Outlier 1682.00 NIST
Inp 1611.00 NIST
Inp 1668.00 NIST
Inp 1645.00 NIST
Inp 1648.00 NIST
Inp 1665.00 NIST
Inp 1648.00 NIST
I [2608.00; 2677.00]   Show Hide
I 2640.00 NIST
I 2667.00 NIST
I 2651.00 NIST
I 2629.00 NIST
I 2629.00 NIST
I 2608.00 NIST
I 2608.00 NIST
I 2625.00 NIST
I 2656.00 NIST
I 2626.00 NIST
I 2637.00 NIST
I 2643.00 NIST
I 2658.00 NIST
I 2651.00 NIST
I 2651.00 NIST
I 2651.00 NIST
I 2651.00 NIST
I 2615.00 NIST
I 2623.00 NIST
I 2627.00 NIST
I 2650.00 NIST
I 2618.00 NIST
I 2625.00 NIST
I 2657.00 NIST
I 2639.00 NIST
I Outlier 2677.00 NIST
I 2637.00 NIST
I 2637.00 NIST
I 2644.00 NIST
I 2627.00 NIST
Tboil 679.82 K Joback Calculated Property
Tc 891.27 K Joback Calculated Property
Tfus 385.55 K Joback Calculated Property
Vc 0.679 m3/kmol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas [513.02; 601.88] J/mol×K [679.82; 891.27] Show Hide
Cp,gas 513.02 J/mol×K 679.82 Joback Calculated Property
Cp,gas 529.35 J/mol×K 715.06 Joback Calculated Property
Cp,gas 544.95 J/mol×K 750.30 Joback Calculated Property
Cp,gas 559.91 J/mol×K 785.55 Joback Calculated Property
Cp,gas 574.32 J/mol×K 820.79 Joback Calculated Property
Cp,gas 588.28 J/mol×K 856.03 Joback Calculated Property
Cp,gas 601.88 J/mol×K 891.27 Joback Calculated Property

Similar Compounds

(9R)-9-Hydroxy-4-7E-megastigmadien-3-one. (E)-4-(3-Oxo-2,6,6-trimethylcyclohex-1-en-1-yl)-3-buten-2-ol. 13-hydroxy-3-oxo-«alpha»-ionol. 3-Buten-2-ol, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, (3E)-. 2-Cyclohexen-1-one, 3,5,5-trimethyl-4-(3-oxo-1-butenyl)-. 3-Oxo-«alpha»-ionone. Megastigmatrienone. Vomifoliol. 4-hydroxy-4-(3«xi»-hydroxy-1-butenyl)-3,5,5-trimethylcyclohex-2-en-1-one. 9-Hydroxymegastigm-7-en-3-one. Allyl ionone 2. Allyl «alpha»-ionone. Allyl ionone 4. Allyl ionone 3. Allyl ionone 1.

Find more compounds similar to 2-Cyclohexen-1-one, 4-(3-hydroxy-1-butenyl)-3,5,5-trimethyl-.

Sources

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

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