- InChI
- InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,12H,5,9H2,1-4H3/b8-7+
- InChI Key
- UZFLPKAIBPNNCA-BQYQJAHWSA-N
- Formula
- C13H20O
- SMILES
- CC(=O)C=CC1C(C)=CCCC1(C)C
- Molecular Weight1
- 192.30
- CAS
- 30685-95-1
- Other Names
-
- 3-Buten-2-one, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, (E)-
- «alpha»-Cyclocitrylideneacetone
- (E)-«alpha»-Ionone
- trans-«alpha»-Ionone
- 3-Buten-2-one, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, trans
- 4-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-3-buten-2-one, (E)-
- (3E)-4-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-3-buten-2-one
- «alpha»-(E)-Ionone
- trans-4-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-3-buten-2-one
- 3-Buten-2-one, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, (3E)-
- 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one («alpha»-ionone)
- 4-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-3-buten-2-one
- 4-(2,6,6-trimethylcyclohex-2-ene-1-yl)-but-3-ene-2-one
- 3-Buten-2-one, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, (E)-(.+/-.)-
- ω : Acentric Factor.
- ΔcH°liquid : Standard liquid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.3522 | Relay (1.0) Calculated Property | |
| ΔcH°liquid | -7697.30 | kJ/mol | NIST |
| ΔfG° | 41.46 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -193.14 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 18.67 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 64.81 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.49 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.13 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.514 | Crippen Calculated Property | |
| McVol | 176.140 | ml/mol | McGowan Calculated Property |
| Pc | 2239.76 | kPa | Joback Calculated Property |
| Tboil | 520.71 | K | Relay (1.0) Calculated Property |
| Tc | 723.56 | K | Relay (1.0) Calculated Property |
| Tfus | 267.20 | K | Relay (1.0) Calculated Property |
| Vc | 0.583 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [438.46; 536.27] | J/mol×K | [574.13; 792.17] | 
|
| Cp,gas | 438.46 | J/mol×K | 574.13 | Joback Calculated Property |
| Cp,gas | 457.12 | J/mol×K | 610.47 | Joback Calculated Property |
| Cp,gas | 474.66 | J/mol×K | 646.81 | Joback Calculated Property |
| Cp,gas | 491.22 | J/mol×K | 683.15 | Joback Calculated Property |
| Cp,gas | 506.92 | J/mol×K | 719.49 | Joback Calculated Property |
| Cp,gas | 521.90 | J/mol×K | 755.83 | Joback Calculated Property |
| Cp,gas | 536.27 | J/mol×K | 792.17 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to «alpha»-Ionone.
Sources
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