- InChI
- InChI=1S/C13H22O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h7,10,12,14H,5-6,8H2,1-4H3
- InChI Key
- UEEJDIUOCUCVHN-UHFFFAOYSA-N
- Formula
- C13H22O2
- SMILES
- CC1=CC(=O)CC(C)(C)C1CCC(C)O
- Molecular Weight1
- 210.31
- CAS
- 36151-02-7
- Other Names
-
- 3-Oxo-7,8-dihydro-«alpha»-ionol
- Blumenol C
- 2-Cyclohexen-1-one, 4-[(3R)-3-hydroxybutyl]-3,5,5-trimethyl-, (4R)-
- (9R)-9-Hydroxy-4-megastigmen-3-one
- 4-(3-hydroxybutyl)-3,5,5-trimethylcyclohex-2-en-1-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° | -171.69 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -511.33 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 16.94 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 64.99 | kJ/mol | Joback Calculated Property |
| log10WS | -3.18 | Crippen Calculated Property | |
| logPoct/wat | 2.709 | Crippen Calculated Property | |
| McVol | 186.310 | ml/mol | McGowan Calculated Property |
| Pc | 2282.77 | kPa | Joback Calculated Property |
| Inp | [1668.00; 1745.00] |
|
|
| Inp | 1713.00 | NIST | |
| Inp | 1668.00 | NIST | |
| Inp | 1709.70 | NIST | |
| Inp | 1731.00 | NIST | |
| Inp | 1745.00 | NIST | |
| I | [2694.00; 2732.00] |
|
|
| I | 2732.00 | NIST | |
| I | 2726.00 | NIST | |
| I | 2704.00 | NIST | |
| I | Outlier 2694.00 | NIST | |
| I | 2726.00 | NIST | |
| I | 2730.00 | NIST | |
| I | 2730.00 | NIST | |
| I | 2725.00 | NIST | |
| Tboil | 675.66 | K | Joback Calculated Property |
| Tc | 879.55 | K | Joback Calculated Property |
| Tfus | 390.63 | K | Joback Calculated Property |
| Vc | 0.700 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [535.34; 626.56] | J/mol×K | [675.66; 879.55] |
|
| Cp,gas | 535.34 | J/mol×K | 675.66 | Joback Calculated Property |
| Cp,gas | 552.14 | J/mol×K | 709.64 | Joback Calculated Property |
| Cp,gas | 568.20 | J/mol×K | 743.62 | Joback Calculated Property |
| Cp,gas | 583.60 | J/mol×K | 777.61 | Joback Calculated Property |
| Cp,gas | 598.42 | J/mol×K | 811.59 | Joback Calculated Property |
| Cp,gas | 612.71 | J/mol×K | 845.57 | Joback Calculated Property |
| Cp,gas | 626.56 | J/mol×K | 879.55 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 2-Cyclohexen-1-one, 4-(3-hydroxybutyl)-3,5,5-trimethyl-.
Sources
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Outlier This icon means
that the value is more than 2 standard deviations away from the
property mean.