- InChI
- InChI=1S/C14H22O/c1-10-6-7-11(2)14(4,5)13(10)9-8-12(3)15/h6,8-9,11,13H,7H2,1-5H3/b9-8+/t11-,13+/m0/s1
- InChI Key
- JZQOJFLIJNRDHK-MDQMCFMNSA-N
- Formula
- C14H22O
- SMILES
- CC(=O)C=CC1C(C)=CCC(C)C1(C)C
- Molecular Weight1
- 206.32
- CAS
- 79-69-6
- Other Names
-
- 3-Buten-2-one, 4-(2,5,6,6-tetramethyl-2-cyclohexen-1-yl)-
- «alpha»-Ionone, 6-methyl-
- Methyl-«alpha»-ionone
- 6-Methyl-«alpha»-ionone
- «alpha»-Methyl-ionone
- Ionone 6-Methyl, «alpha»
- 4-(2,5,6,6-Tetramethyl-2-cyclohexen-1-yl)-3-buten-2-one
- «alpha»-Ionone, methyl-
- 4-(2,5,6,6-tetramethylcyclohex-2-enyl)but-3-en-2-one
- ω : Acentric Factor.
- 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).
- Inp : Non-polar retention indices.
- I : Polar retention indices.
- 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 | 0.3596 | Relay (1.0) Calculated Property | |
| ΔfG° | 42.17 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -209.93 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 22.33 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 68.32 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.51 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.50 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.760 | Crippen Calculated Property | |
| McVol | 190.230 | ml/mol | McGowan Calculated Property |
| Pc | 1989.43 | kPa | Joback Calculated Property |
| Inp | [1511.00; 1526.00] |
|
|
| Inp | 1511.00 | NIST | |
| Inp | 1526.00 | NIST | |
| Inp | 1518.00 | NIST | |
| Inp | 1522.00 | NIST | |
| Inp | 1517.00 | NIST | |
| Inp | 1518.00 | NIST | |
| Inp | 1519.00 | NIST | |
| Inp | 1517.00 | NIST | |
| I | [2068.00; 2068.00] |
|
|
| I | 2068.00 | NIST | |
| I | 2068.00 | NIST | |
| Tboil | 532.06 | K | Relay (1.0) Calculated Property |
| Tc | 736.59 | K | Relay (1.0) Calculated Property |
| Tfus | 285.90 | K | Relay (1.0) Calculated Property |
| Vc | 0.623 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [490.54; 594.23] | J/mol×K | [592.34; 806.59] |
|
| Cp,gas | 490.54 | J/mol×K | 592.34 | Joback Calculated Property |
| Cp,gas | 510.15 | J/mol×K | 628.05 | Joback Calculated Property |
| Cp,gas | 528.68 | J/mol×K | 663.76 | Joback Calculated Property |
| Cp,gas | 546.23 | J/mol×K | 699.46 | Joback Calculated Property |
| Cp,gas | 562.93 | J/mol×K | 735.17 | Joback Calculated Property |
| Cp,gas | 578.89 | J/mol×K | 770.88 | Joback Calculated Property |
| Cp,gas | 594.23 | J/mol×K | 806.59 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to «alpha»-Irone.
Sources
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