![Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, (2,3,5,7a-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl)methyl ester, [1S-[1«alpha»,7(2R*,3R*),7a«alpha»]]-](/cid/27-834-6/Butanoic-acid-2-3-dihydroxy-2-1-methylethyl-2-3-5-7a-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl-methyl-ester-1S-1-alpha-7-2R-3R-7a-alpha.png "Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, (2,3,5,7a-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl)methyl ester, [1S-[1«alpha»,7(2R*,3R*),7a«alpha»]]-")
- InChI
- InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3
- InChI Key
- SFVVQRJOGUKCEG-UHFFFAOYSA-N
- Formula
- C15H25NO5
- SMILES
-
CC(C)C(O)(C(=O)OCC1=CCN2CCC(O)
C12)C(C)O - Molecular Weight1
- 299.36
- CAS
- 480-83-1
- Other Names
-
- Echinatine
- Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, (2,3,5,7a-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl)methyl ester, (1S-(1«alpha»,7(2R,3S),7a«alpha»))-
- ω : Acentric Factor.
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation 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.
- 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 | 0.9013 | Relay (1.0) Calculated Property | |
| ΔfG° | -416.79 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -824.96 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 121.60 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.21 | eV | Relay (1.0) Calculated Property |
| log10WS | -0.61 | Relay (1.0) Calculated Property | |
| logPoct/wat | -0.327 | Crippen Calculated Property | |
| McVol | 231.220 | ml/mol | McGowan Calculated Property |
| Pc | 1642.77 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [2170.00; 2175.00] |
|
|
| Inp | 2170.00 | NIST | |
| Inp | 2175.00 | NIST | |
| Inp | 2172.00 | NIST | |
| Inp | 2172.00 | NIST | |
| Tboil | 607.39 | K | Relay (1.0) Calculated Property |
| Tc | 883.39 | K | Relay (1.0) Calculated Property |
| Tfus | 416.87 | K | Relay (1.0) Calculated Property |
| Vc | 0.841 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Sources
- 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
- McGowan Method
- NIST Webbook
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