- InChI
- InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3
- InChI Key
- PSQYTAPXSHCGMF-UHFFFAOYSA-N
- Formula
- C13H20O
- SMILES
- CC(=O)C=CC1=C(C)CCCC1(C)C
- Molecular Weight1
- 192.30
- CAS
- 14901-07-6
- Other Names
-
- 4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one
- 4-(2,6,6-Trimethyl-1-cyclohexen-l-yl)-3-buten-2-one
- 4-(2,6,6-Trimethyl-1-cyclohexenyl)-3-buten-2-one
- 4-(2,6,6-Trimethylcyclohex-1-en-1-yl)but-3-en-2-one
- 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-buten-2-one («beta»-ionone)
- 4-(2,6,6-trimethyl-1-cyclohexene-1-yl)-3-buten-2-one
- 4-(2,6,6-trimethylcyclohex-1-ene-1-yl)-but-3-ene-2-one
- Ionone, «beta»-
- NSC 402758
- «beta»-Cyclocitrylideneacetone
- «beta»-Ionene
- «beta»-Ionone
- ΔcH°liquid : Standard liquid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfH°liquid : Liquid phase enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH : Enthalpy of vaporization at a given temperature (kJ/mol).
- IE : Ionization energy (eV).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Inp : Non-polar retention indices.
- Ip : Polar retention indices.
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔcH°liquid | -7760.50 ± 2.80 | kJ/mol | NIST |
| ΔfH°liquid | -213.40 ± 2.80 | kJ/mol | NIST |
| ΔfusH° | 17.21 | kJ/mol | Joback Calculated Property |
| IE | 8.45 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 3.658 | Crippen Calculated Property | |
| McVol | 176.140 | ml/mol | McGowan Calculated Property |
| Inp | [1486.00; 1496.00] |
|
|
| Inp | 1488.40 | NIST | |
| Inp | 1486.00 | NIST | |
| Inp | 1493.00 | NIST | |
| Inp | 1496.00 | NIST | |
| Inp | 1493.00 | NIST | |
| Inp | 1489.00 | NIST | |
| Inp | 1493.00 | NIST | |
| Inp | 1486.00 | NIST | |
| Ip | [1964.00; 1986.00] |
|
|
| Ip | 1964.00 | NIST | |
| Ip | 1986.00 | NIST | |
| Ip | 1967.00 | NIST | |
| Ip | 1975.00 | NIST | |
| Tfus | 224.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | 69.00 | kJ/mol | 312.50 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [224.76; 603.47] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | -9.49700e+01 | |||
| Coefficient B | 1.46988e+00 | |||
| Coefficient C | -1.21530e-03 | |||
| Coefficient D | 4.43860e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 224.76 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 292.59 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 350.70 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 400.51 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 443.41 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 480.81 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 514.11 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 544.72 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 574.04 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 603.47 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 3-Buten-2-one, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-.
Sources
- Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
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Compiled This icon marks a compiled value or equation: taken from a data compilation such as ChemSep, not from an original measurement report.
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