Chemical Properties of Xanthoxylin (CAS 90-24-4)

Xanthoxylin

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InChI
InChI=1S/C10H12O4/c1-6(11)10-8(12)4-7(13-2)5-9(10)14-3/h4-5,12H,1-3H3
InChI Key
FBUBVLUPUDBFME-UHFFFAOYSA-N
Formula
C10H12O4
SMILES
COc1cc(O)c(C(C)=O)c(OC)c1
Molecular Weight1
196.20
CAS
90-24-4
Other Names
  • 1-(2-hydroxy-4,6-dimethoxyphenyl)ethan-1-one
  • 1-Acetyl-2-hydroxy-4,6-dimethoxybenzene
  • 2'-Hydroxy-4',6'-dimethoxyacetophenone
  • 2,4-Di-O-methylphloroacetophenone
  • 2-Acetyl-3,5-dimethoxyphenol
  • 2-Hydroxy-4,6-dimethoxyacetophenone
  • 2-Hydroxyl-4,6-dimethoxy-acetophenone
  • 4,6-Dimethoxy-2-hydroxyacetophenone
  • Acetophenone, 2'-hydroxy-4',6'-dimethoxy-
  • Brevifolin
  • Brevifolin (Zanthoxylum)
  • Ethanone, 1-(2-hydroxy-4,6-dimethoxyphenyl)-
  • NSC 17392
  • Phloracetophenone dimethyl ether
  • Phloroacetophenone 2,4-dimethyl ether
  • Phloroacetophenone, dimethyl ether
Sources

Physical Properties

Property Value Unit Source
Δf -367.07 kJ/mol Joback Calculated Property
Δfgas -590.47 kJ/mol Joback Calculated Property
Δfus 24.68 kJ/mol Joback Calculated Property
Δvap 66.03 kJ/mol Joback Calculated Property
logPoct/wat 1.61 Crippen Calculated Property
Pc 3464.28 kPa Joback Calculated Property
Tboil 644.17 K Joback Calculated Property
Tc 866.56 K Joback Calculated Property
Tfus 460.03 K Joback Calculated Property
Vc 0.50 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 371.54 J/mol×K 644.17 Joback Calculated Property
η 0.00 Pa×s 644.17 Joback Calculated Property

Molecular Descriptors

Joback and Reid Groups
-O- (nonring) 2
-CH3 3
=CH- (ring) 2
=C< (ring) 4
>C=O (nonring) 1
-OH (phenol) 1

Similar Compounds

2,4,6-Trimethoxyacetophenone. 2',4'-Dimethoxyacetophenone. Acetophenone, 4'-hydroxy-2'-methoxy. 2',6'-Dimethoxyacetophenone. Ethanone, 1-(2-hydroxy-6-methoxyphenyl)-. 1-Propanone, 1-(2,4-dimethoxyphenyl)-. Ethanone, 1-(2,6-dihydroxy-4-methoxyphenyl)-. Phloretin, tetramethyl ether. Ethanone, 1-(2-hydroxy-4-methoxyphenyl)-. 2'-Hydroxy-4'-methoxyacetophenone, acetate. (E)-1-(2-Hydroxy-4,6-dimethoxyphenyl)-3-phenylprop-2-en-1-one. 2',4'-Dihydroxyacetophenone, diacetate. Buflomedil. Ortho-methoxyacetophenone. (E)-1-(2-Hydroxy-4,6-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one.

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