![C20H31NO5 Aċidu eptanojku, 3- idrossi-5-metil-4-[[(phenylmethoxy)carbonyl] amino]-, 1,1-dimethylethyl ester, [3R-(3R*,4S*,5S*)]- (9CI) H301](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C20H31NO5 Aċidu eptanojku, 3- idrossi-5-metil-4-[[(phenylmethoxy)carbonyl] amino]-, 1,1-dimethylethyl ester, [3R-(3R*,4S*,5S*)]- (9CI) Immaġni Dehru H301](https://cdn.globalso.com/nvchem/C20H31NO5-Heptanoic-acid.jpg)
C20H31NO5 Aċidu eptanojku, 3- idrossi-5-metil-4-[[(phenylmethoxy)carbonyl] amino]-, 1,1-dimethylethyl ester, [3R-(3R*,4S*,5S*)]- (9CI) H301
| Proprjetajiet Fiżiċi Ewlenin | Valur | Kundizzjoni |
| Piż Molekulari | 365.46 | - |
| Punt tat-Togħlija (Imbassar) | 504.1±50.0 °C | Press: 760 Torr |
| Densità (Imbassar) | 1.091±0.06 g/cm3 | Temp: 20 °C; Press: 760 Torr |
| pKa (Imbassar) | 11.82±0.46 | L-aktar Temp Aċidiku: 25 °C |
Canonical SMILES O=C(OCC=1C=CC=CC1)NC(C(O)CC(=O)OC(C)(C)C)C(C)CC
Tbissim iżomeriċi [C@H]([C@@H](CC(OC(C)(C)C)=O)O)(NC(OCC1=CC=CC=C1)=O)[C@H] (CC)C
InChI
InChI=1S/C20H31NO5/c1-6-14(2)18(16(22)12-17(23)26-20(3,4)5)21- 19(24)25-13-15-10-8-7-9-11-15/h7-11,14,16,18,22H,6,12-13H2,1-5 H3,(H,21,24)/t14-,16+,18-/m0/s1
InChI Key
AZTSBAWJROLRIQ-LESCRADOSA-N
| Proprjetajiet disponibbli |
| Bijoloġiċi |
| Kimika |
| Densità |
| Lipinski |
| Struttura Relatati |
| Termali |
Bijoloġiċi
| Proprjetà | Valur | Kundizzjoni | Sors |
| Fattur tal-Bijokonċentrazzjoni | 616 | pH 1; Temp: 25 °C | (1) ACD |
| Fattur tal-Bijokonċentrazzjoni | 617 | pH 2; Temp: 25 °C | (1) ACD |
| Fattur tal-Bijokonċentrazzjoni | 617 | pH 3; Temp: 25 °C | (1) ACD |
| Fattur tal-Bijokonċentrazzjoni | 617 | pH 4; Temp: 25 °C | (1) ACD |
| Fattur tal-Bijokonċentrazzjoni | 617 | pH 5; Temp: 25 °C | (1) ACD |
| Fattur tal-Bijokonċentrazzjoni | 617 | pH 6; Temp: 25 °C | (1) ACD |
| Fattur tal-Bijokonċentrazzjoni | 617 | pH 7; Temp: 25 °C | (1) ACD |
| Fattur tal-Bijokonċentrazzjoni | 617 | pH 8; Temp: 25 °C | (1) ACD |
| Fattur tal-Bijokonċentrazzjoni | 616 | pH 9; Temp: 25 °C | (1) ACD |
| Fattur tal-Bijokonċentrazzjoni | 604 | pH 10; Temp: 25 °C | (1) ACD |
(1) Ikkalkulat bl-użu ta' Software għall-Iżvilupp tal-Kimika Avvanzata (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Kimika
| Proprjetà | Valur | Kundizzjoni | Sors |
| Koc | 3450 | pH 1; Temp: 25 °C | (1) ACD |
| Koc | 3460 | pH 2; Temp: 25 °C | (1) ACD |
| Koc | 3460 | pH 3; Temp: 25 °C | (1) ACD |
| Koc | 3460 | pH 4; Temp: 25 °C | (1) ACD |
| Koc | 3460 | pH 5; Temp: 25 °C | (1) ACD |
| Koc | 3460 | pH 6; Temp: 25 °C | (1) ACD |
| Koc | 3460 | pH 7; Temp: 25 °C | (1) ACD |
| Koc | 3460 | pH 8; Temp: 25 °C | (1) ACD |
| Koc | 3450 | pH 9; Temp: 25 °C | (1) ACD |
| Koc | 3390 | pH 10; Temp: 25 °C | (1) ACD |
| logD | 3.97 | pH 1; Temp: 25 °C | (1) ACD |
| Proprjetà | Valur | Kundizzjoni | Sors |
| logD | 3.97 | pH 2; Temp: 25 °C | (1) ACD |
| logD | 3.97 | pH 3; Temp: 25 °C | (1) ACD |
| logD | 3.97 | pH 4; Temp: 25 °C | (1) ACD |
| logD | 3.97 | pH 5; Temp: 25 °C | (1) ACD |
| logD | 3.97 | pH 6; Temp: 25 °C | (1) ACD |
| logD | 3.97 | pH 7; Temp: 25 °C | (1) ACD |
| logD | 3.97 | pH 8; Temp: 25 °C | (1) ACD |
| logD | 3.97 | pH 9; Temp: 25 °C | (1) ACD |
| logD | 3.96 | pH 10; Temp: 25 °C | (1) ACD |
| logP | 3.974±0.543 | Temp: 25 °C | (1) ACD |
| Solubilità Intrinsika tal-Massa | 0.062 g/L | Temp: 25 °C | (1) ACD |
| Solubilità tal-Massa | 0.062 g/L | pH 1; Temp: 25 °C | (1) ACD |
| Solubilità tal-Massa | 0.062 g/L | pH 2; Temp: 25 °C | (1) ACD |
| Solubilità tal-Massa | 0.062 g/L | pH 3; Temp: 25 °C | (1) ACD |
| Solubilità tal-Massa | 0.062 g/L | pH 4; Temp: 25 °C | (1) ACD |
| Solubilità tal-Massa | 0.062 g/L | pH 5; Temp: 25 °C | (1) ACD |
| Solubilità tal-Massa | 0.062 g/L | pH 6; Temp: 25 °C | (1) ACD |
| Solubilità tal-Massa | 0.062 g/L | pH 7; Temp: 25 °C | (1) ACD |
| Solubilità tal-Massa | 0.062 g/L | pH 8; Temp: 25 °C | (1) ACD |
| Solubilità tal-Massa | 0.062 g/L | pH 9; Temp: 25 °C | (1) ACD |
| Solubilità tal-Massa | 0.062 g/L | pH 10; Temp: 25 °C | (1) ACD |
| Solubilità tal-Massa | 0.062 g/L | Ilma mhux buffered pH 6.99; Temp: 25 °C | (1) ACD |
| Solubilità Intrinsika Molari | 1.7 x 10-4 mol/L | Temp: 25 °C | (1) ACD |
| Solubilità Molari | 1.7 x 10-4 mol/L | pH 1; Temp: 25 °C | (1) ACD |
| Solubilità Molari | 1.7 x 10-4 mol/L | pH 2; Temp: 25 °C | (1) ACD |
| Solubilità Molari | 1.7 x 10-4 mol/L | pH 3; Temp: 25 °C | (1) ACD |
| Solubilità Molari | 1.7 x 10-4 mol/L | pH 4; Temp: 25 °C | (1) ACD |
| Solubilità Molari | 1.7 x 10-4 mol/L | pH 5; Temp: 25 °C | (1) ACD |
| Solubilità Molari | 1.7 x 10-4 mol/L | pH 6; Temp: 25 °C | (1) ACD |
| Solubilità Molari | 1.7 x 10-4 mol/L | pH 7; Temp: 25 °C | (1) ACD |
| Solubilità Molari | 1.7 x 10-4 mol/L | pH 8; Temp: 25 °C | (1) ACD |
| Solubilità Molari | 1.7 x 10-4 mol/L | pH 9; Temp: 25 °C | (1) ACD |
| Proprjetà | Valur | Kundizzjoni | Sors |
| Solubilità Molari | 1.7 x 10-4 mol/L | pH 10; Temp: 25 °C | (1) ACD |
| Solubilità Molari | 1.7 x 10-4 mol/L | Ilma mhux buffered pH 6.99; Temp: 25 °C | (1) ACD |
| Piż Molekulari | 365.46 | ||
| pKa | 11.82±0.46 | L-aktar Temp Aċidiku: 25 °C | (1) ACD |
| pKa | -1.56±0.70 | L-aktar Temperatura Bażika: 25 °C | (1) ACD |
| Pressjoni tal-Fwar | 5.56 x 10-11 Torr | Temp: 25 °C | (1) ACD |
(1) Ikkalkulat bl-użu ta' Software għall-Iżvilupp tal-Kimika Avvanzata (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Densità
| Proprjetà | Valur | Kundizzjoni | Sors |
| Densità | 1.091±0.06 g/cm3 | Temp: 20 °C; Press: 760 Torr | (1) ACD |
| Volum Molari | 334.7±3.0 cm3/mol | Temp: 20 °C; Press: 760 Torr | (1) ACD |
(1) Ikkalkulat bl-użu ta' Software għall-Iżvilupp tal-Kimika Avvanzata (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Proprjetà | Valur | Kundizzjoni | Sors |
| Bonds li Jduru liberament | 12 | (1) ACD | |
| H Aċċettaturi | 6 | (1) ACD | |
| H Donaturi | 2 | (1) ACD | |
| H Somma tad-Donatur/Aċċettatur | 8 | (1) ACD | |
| logP | 3.974±0.543 | Temp: 25 °C | (1) ACD |
| Piż Molekulari | 365.46 |
(1) Ikkalkulat bl-użu ta' Software għall-Iżvilupp tal-Kimika Avvanzata (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Struttura Relatati
| Proprjetà | Valur | Kundizzjoni | Sors |
| Żona tal-wiċċ Polari | 84.9 A2 | (1) ACD | |
(1) Ikkalkulat bl-użu ta' Software għall-Iżvilupp tal-Kimika Avvanzata (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Termali
| Proprjetà | Valur | Kundizzjoni | Sors |
| Punt tat-Togħlija | 504.1±50.0 °C | Press: 760 Torr | (1) ACD |
| Entalpija ta' Vaporizzazzjoni | 81.44±3.0 kJ/mol | Press: 760 Torr | (1) ACD |
| Flash Point | 258.6±30.1 °C | (1) ACD |
(1) Ikkalkulat bl-użu ta' Software għall-Iżvilupp tal-Kimika Avvanzata (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Spettri disponibbli
1H NMR
13C NMR
| Kodiċi | Dikjarazzjoni ta' Periklu | Sors |
| H301 | Tossiku jekk jinbela' | Inventarju ta' Klassifikazzjoni u Tikkettjar tal-Aġenzija Ewropea tal-Kimika (ECHA) - Klassifikazzjoni u tikkettar notifikati - l-aktar notifiki komuni, Inventarju ta' Klassifikazzjoni u Tikkettjar tal-Aġenzija Ewropea tal-Kimika (ECHA) - Klassifikazzjoni u tikkettar notifikati - notifiki l-aktar serji |
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