- InChI
- InChI=1S/C14H22O/c1-5-12(15)8-9-13-11(2)7-6-10-14(13,3)4/h8-9H,5-7,10H2,1-4H3/b9-8+
- InChI Key
- LMWNGLDCJDIIBR-CMDGGOBGSA-N
- Formula
- C14H22O
- SMILES
- CCC(=O)C=CC1=C(C)CCCC1(C)C
- Molecular Weight1
- 206.32
- CAS
- 127-43-5
- Other Names
-
- «beta»-Ionone, methyl-
- «beta»-Iraldeine
- «beta»-Methylionone
- Methyl-«beta»-ionone
- 5-(2,6,6-Trimethyl-1-cyclohexenyl)-4-penten-3-one
- «beta»-N-Methyl ionone
- 1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)pent-1-en-3-one
- 1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-1-penten-3-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).
- 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 |
|---|---|---|---|
| ΔfG° | 47.96 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -223.25 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 19.80 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 54.36 | kJ/mol | Joback Calculated Property |
| log10WS | -4.32 | Crippen Calculated Property | |
| logPoct/wat | 4.048 | Crippen Calculated Property | |
| McVol | 190.230 | ml/mol | McGowan Calculated Property |
| Pc | 2083.12 | kPa | Joback Calculated Property |
| Inp | 1556.80 | NIST | |
| I | 1988.00 | NIST | |
| Tboil | 606.66 | K | Joback Calculated Property |
| Tc | 821.95 | K | Joback Calculated Property |
| Tfus | 349.47 | K | Joback Calculated Property |
| Vc | 0.723 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [487.93; 585.65] | J/mol×K | [606.66; 821.95] | 
|
| Cp,gas | 487.93 | J/mol×K | 606.66 | Joback Calculated Property |
| Cp,gas | 506.32 | J/mol×K | 642.54 | Joback Calculated Property |
| Cp,gas | 523.69 | J/mol×K | 678.42 | Joback Calculated Property |
| Cp,gas | 540.19 | J/mol×K | 714.31 | Joback Calculated Property |
| Cp,gas | 555.93 | J/mol×K | 750.19 | Joback Calculated Property |
| Cp,gas | 571.04 | J/mol×K | 786.07 | Joback Calculated Property |
| Cp,gas | 585.65 | J/mol×K | 821.95 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 1-Penten-3-one, 1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-.
Sources
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