Chemical Properties of 2,4,4-Trimethyl-3-carboxaldehyde-5-hydroxy-2,5-cyclohexadiene-1-one

2,4,4-Trimethyl-3-carboxaldehyde-5-hydroxy-2,5-cyclohexadiene-1-one

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InChI
InChI=1S/C10H12O3/c1-6-7(5-11)10(2,3)9(13)4-8(6)12/h4-5,13H,1-3H3
InChI Key
YZSYPUKZYXIWGT-UHFFFAOYSA-N
Formula
C10H12O3
SMILES
CC1=C(C=O)C(C)(C)C(O)=CC1=O
Molecular Weight1
180.20
Sources

Physical Properties

Property Value Unit Source
Δf -275.62 kJ/mol Joback Calculated Property
Δfgas -474.53 kJ/mol Joback Calculated Property
Δfus 14.36 kJ/mol Joback Calculated Property
Δvap 67.35 kJ/mol Joback Calculated Property
logPoct/wat 1.55 Crippen Calculated Property
Pc 3460.21 kPa Joback Calculated Property
Tboil 669.91 K Joback Calculated Property
Tc 884.92 K Joback Calculated Property
Tfus 443.86 K Joback Calculated Property
Vc 0.54 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 369.61 J/mol×K 669.91 Joback Calculated Property

Molecular Descriptors

Joback and Reid Groups
>C=O (ring) 1
=CH- (ring) 1
-OH (alcohol) 1
=C< (ring) 3
O=CH- (aldehyde) 1
>C< (ring) 1
-CH3 3

Similar Compounds

4-Hydroxy-2,6,6-trimethyl-3-oxocyclohexa-1,4-dienecarbaldehyde. 2,3-Dehydro-4-oxo-«beta»-ionol. 3-Hydroxyestra-2,5(10)-diene-1,4,17-trione. 2-Hydroxy-4,4,6-trimethylcyclohexa-2,5-dienone. Ubidecarenone. (4aR,5S)-1-Hydroxy-4a,5-dimethyl-3-(propan-2-ylidene)-4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one. 2,6,6-Trimethylcyclohexa-1,4-dienecarbaldehyde. 3-Hydroxy-«beta»-damascone. (4aR,5S)-1-Hydroxy-4a,5-dimethyl-3-(propan-2-ylidene)-4,4a,5,6-tetrahydronaphthalen-2(3H)-one. p-Benzoquinone, 1-methoxy-5-hydroxymethyl. 9-tert-Butyl-1-oxaspiro[4.5]deca-6,9-dien-2,8-dione. sedanenolide. 1-(4-hydroxy-2,6,6-trimethylcyclohex-1-enyl)but-2-en-1-one. 7,9-Di-tert-butyl-1-oxaspiro(4,5)deca-6,9-diene-2,8-dione. 2,2,4,4-tetramethyl-6-(1-oxo-3-phenylprop-2-enyl)-cyclohexane-1,3,5-trione, enol form (champanone A).

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