- 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
- 127-41-3
- 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
- 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).
- ΔvapH : Enthalpy of vaporization at a given temperature (kJ/mol).
- 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).
- Tboilr : Boiling point at reduced pressure (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 |
|---|---|---|---|
| ΔfG° | 41.46 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -211.48 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 18.67 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 51.16 | kJ/mol | Joback Calculated Property |
| log10WS | -3.66 | Crippen Calculated Property | |
| logPoct/wat | 3.514 | Crippen Calculated Property | |
| McVol | 176.140 | ml/mol | McGowan Calculated Property |
| Pc | 2239.76 | kPa | Joback Calculated Property |
| Inp | [1381.00; 1456.00] |
|
|
| Inp | 1408.00 | NIST | |
| Inp | 1413.00 | NIST | |
| Inp | 1418.00 | NIST | |
| Inp | 1420.00 | NIST | |
| Inp | 1414.90 | NIST | |
| Inp | 1416.00 | NIST | |
| Inp | 1416.00 | NIST | |
| Inp | 1404.00 | NIST | |
| Inp | 1429.00 | NIST | |
| Inp | 1410.00 | NIST | |
| Inp | 1412.00 | NIST | |
| Inp | 1416.00 | NIST | |
| Inp | 1427.00 | NIST | |
| Inp | Outlier 1456.00 | NIST | |
| Inp | 1426.00 | NIST | |
| Inp | 1426.00 | NIST | |
| Inp | 1433.00 | NIST | |
| Inp | 1421.00 | NIST | |
| Inp | 1430.00 | NIST | |
| Inp | 1437.00 | NIST | |
| Inp | 1426.00 | NIST | |
| Inp | 1426.00 | NIST | |
| Inp | 1427.00 | NIST | |
| Inp | 1426.00 | NIST | |
| Inp | 1426.00 | NIST | |
| Inp | 1413.00 | NIST | |
| Inp | 1417.00 | NIST | |
| Inp | 1410.00 | NIST | |
| Inp | 1405.00 | NIST | |
| Inp | 1401.00 | NIST | |
| Inp | 1401.00 | NIST | |
| Inp | 1428.00 | NIST | |
| Inp | 1434.00 | NIST | |
| Inp | 1437.00 | NIST | |
| Inp | 1426.00 | NIST | |
| Inp | 1429.00 | NIST | |
| Inp | 1433.00 | NIST | |
| Inp | 1438.00 | NIST | |
| Inp | 1426.00 | NIST | |
| Inp | 1422.00 | NIST | |
| Inp | 1430.00 | NIST | |
| Inp | 1408.00 | NIST | |
| Inp | 1432.00 | NIST | |
| Inp | 1422.00 | NIST | |
| Inp | 1424.00 | NIST | |
| Inp | 1424.00 | NIST | |
| Inp | 1412.00 | NIST | |
| Inp | Outlier 1445.00 | NIST | |
| Inp | 1405.00 | NIST | |
| Inp | 1426.00 | NIST | |
| Inp | 1430.00 | NIST | |
| Inp | 1422.00 | NIST | |
| Inp | 1399.00 | NIST | |
| Inp | 1402.00 | NIST | |
| Inp | 1434.00 | NIST | |
| Inp | 1432.80 | NIST | |
| Inp | 1432.00 | NIST | |
| Inp | 1413.00 | NIST | |
| Inp | 1426.00 | NIST | |
| Inp | 1401.00 | NIST | |
| Inp | 1418.00 | NIST | |
| Inp | 1418.00 | NIST | |
| Inp | 1416.00 | NIST | |
| Inp | 1427.00 | NIST | |
| Inp | 1407.00 | NIST | |
| Inp | 1408.00 | NIST | |
| Inp | 1434.00 | NIST | |
| Inp | 1399.00 | NIST | |
| Inp | 1400.00 | NIST | |
| Inp | 1404.00 | NIST | |
| Inp | 1404.00 | NIST | |
| Inp | 1407.00 | NIST | |
| Inp | 1407.00 | NIST | |
| Inp | 1422.00 | NIST | |
| Inp | 1411.00 | NIST | |
| Inp | 1414.00 | NIST | |
| Inp | 1407.00 | NIST | |
| Inp | 1407.00 | NIST | |
| Inp | 1403.00 | NIST | |
| Inp | 1419.00 | NIST | |
| Inp | 1432.00 | NIST | |
| Inp | 1421.00 | NIST | |
| Inp | 1429.00 | NIST | |
| Inp | 1439.00 | NIST | |
| Inp | 1430.00 | NIST | |
| Inp | 1419.00 | NIST | |
| Inp | Outlier 1391.00 | NIST | |
| Inp | 1426.00 | NIST | |
| Inp | 1422.00 | NIST | |
| Inp | 1420.00 | NIST | |
| Inp | 1421.00 | NIST | |
| Inp | 1426.00 | NIST | |
| Inp | 1426.00 | NIST | |
| Inp | 1433.00 | NIST | |
| Inp | 1420.00 | NIST | |
| Inp | 1424.00 | NIST | |
| Inp | Outlier 1381.00 | NIST | |
| Inp | 1428.00 | NIST | |
| Inp | 1422.00 | NIST | |
| Inp | 1422.00 | NIST | |
| Inp | 1430.00 | NIST | |
| Inp | 1430.00 | NIST | |
| Inp | 1430.00 | NIST | |
| Inp | 1430.00 | NIST | |
| Inp | 1430.00 | NIST | |
| Inp | 1426.00 | NIST | |
| Inp | 1416.00 | NIST | |
| Inp | 1426.00 | NIST | |
| Inp | 1416.00 | NIST | |
| Inp | 1427.00 | NIST | |
| Inp | 1421.00 | NIST | |
| Inp | 1410.00 | NIST | |
| Inp | 1434.00 | NIST | |
| Inp | 1408.00 | NIST | |
| Inp | 1416.00 | NIST | |
| Inp | 1426.00 | NIST | |
| Inp | 1422.00 | NIST | |
| Inp | 1424.00 | NIST | |
| Inp | 1401.00 | NIST | |
| Inp | 1407.00 | NIST | |
| Inp | 1404.00 | NIST | |
| Inp | 1411.00 | NIST | |
| Inp | 1437.00 | NIST | |
| I | [1798.00; 1889.00] |
|
|
| I | 1857.00 | NIST | |
| I | 1805.00 | NIST | |
| I | 1811.00 | NIST | |
| I | 1863.00 | NIST | |
| I | 1839.00 | NIST | |
| I | 1889.00 | NIST | |
| I | 1854.00 | NIST | |
| I | 1829.00 | NIST | |
| I | 1849.00 | NIST | |
| I | 1840.00 | NIST | |
| I | 1829.00 | NIST | |
| I | 1805.00 | NIST | |
| I | 1860.00 | NIST | |
| I | 1844.00 | NIST | |
| I | 1866.00 | NIST | |
| I | 1879.00 | NIST | |
| I | 1879.00 | NIST | |
| I | 1879.00 | NIST | |
| I | 1831.00 | NIST | |
| I | 1818.00 | NIST | |
| I | 1798.00 | NIST | |
| I | 1801.00 | NIST | |
| I | 1818.00 | NIST | |
| I | 1825.00 | NIST | |
| I | 1833.00 | NIST | |
| I | 1825.00 | NIST | |
| I | 1833.00 | NIST | |
| I | 1819.00 | NIST | |
| I | 1809.00 | NIST | |
| I | 1888.00 | NIST | |
| I | 1853.00 | NIST | |
| I | 1851.00 | NIST | |
| I | 1863.00 | NIST | |
| I | 1833.00 | NIST | |
| I | 1857.00 | NIST | |
| I | 1854.00 | NIST | |
| I | 1805.00 | NIST | |
| I | 1879.00 | NIST | |
| I | 1801.00 | NIST | |
| I | 1833.00 | NIST | |
| I | 1819.00 | NIST | |
| I | 1863.00 | NIST | |
| Tboil | 574.13 | K | Joback Calculated Property |
| Tc | 792.17 | K | Joback Calculated Property |
| Tfus | 321.44 | K | Joback Calculated Property |
| Vc | 0.665 | m3/kmol | Joback 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 |
| ΔvapH | [62.00; 67.50] | kJ/mol | [309.50; 437.50] |
|
| ΔvapH | 67.50 | kJ/mol | 309.50 | NIST |
| ΔvapH | 62.00 | kJ/mol | 437.50 | NIST |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 404.20 | K | 1.70 | NIST |
Similar Compounds
Find more compounds similar to «alpha»-Ionone.
Sources
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