![C20H31NO5 Heptanoësuur, 3- Hydroxy-5-metiel-4-[((fenielmethoxy) karboniel] amino]-, 1,1-dimetieletielester, [3R- (3R*, 4S*, 5S*)-(9CI) H301](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C20H31NO5 Heptanoïensuur, 3- Hydroxy-5-metiel-4-[[(fenielmethoxy) karboniel] amino]-, 1,1-dimetieletielester, [3R- (3R*, 4S*, 5S*)]-(9CI) H301 Gespreide beeld](https://cdn.globalso.com/nvchem/C20H31NO5-Heptanoic-acid.jpg)
C20H31NO5 Heptanoësuur, 3- Hydroxy-5-metiel-4-[((fenielmethoxy) karboniel] amino]-, 1,1-dimetieletielester, [3R- (3R*, 4S*, 5S*)-(9CI) H301
| Belangrike fisiese eienskappe | Waarde | Toestand |
| Molekulêre gewig | 365.46 | - |
| Kookpunt (voorspel) | 504.1 ± 50.0 ° C | Druk: 760 Torr |
| Digtheid (voorspel) | 1.091 ± 0,06 g/cm3 | Temp: 20 ° C; Druk: 760 Torr |
| PKA (voorspel) | 11,82 ± 0,46 | Die meeste suur temp: 25 ° C |
Kanonieke glimlagte o = c (occ = 1c = cc = cc1) nc (c (o) cc (= o) oc (c) (c) c) c (c) cc
Isomeriese glimlag [c@h] ([c @@ h] (cc (oc (c) (c) c) = o) o) (nc (occ1 = cc = cc = c1) = o) [c@h] (cc) c
Duim
Inchi = 1S/C20H31NO5/C1-6-14 (2) 18 (16 (22) 12-17 (23) 26-20 (3,4) 5) 21-19 (24) 25-13-15-8-8-7-9-11-15/H7-11,14,16,18,22H, 6,12-13H2,1-5 H3, (H, 21,24)/T14-, 16+, 18-/M0/S1
Inchi -sleutel
Aztsbawjrolriq-Lescradosa-N
| Eiendom beskikbaar |
| Biologies |
| Chemies |
| Digtheid |
| Lipinski |
| Struktuurverwant |
| Termies |
Biologies
| Eiendom | Waarde | Toestand | Bron |
| Biokonsentrasiefaktor | 616 | Ph 1; Temp: 25 ° C | (1) ACD |
| Biokonsentrasiefaktor | 617 | Ph 2; Temp: 25 ° C | (1) ACD |
| Biokonsentrasiefaktor | 617 | Ph 3; Temp: 25 ° C | (1) ACD |
| Biokonsentrasiefaktor | 617 | Ph 4; Temp: 25 ° C | (1) ACD |
| Biokonsentrasiefaktor | 617 | Ph 5; Temp: 25 ° C | (1) ACD |
| Biokonsentrasiefaktor | 617 | Ph 6; Temp: 25 ° C | (1) ACD |
| Biokonsentrasiefaktor | 617 | Ph 7; Temp: 25 ° C | (1) ACD |
| Biokonsentrasiefaktor | 617 | Ph 8; Temp: 25 ° C | (1) ACD |
| Biokonsentrasiefaktor | 616 | Ph 9; Temp: 25 ° C | (1) ACD |
| Biokonsentrasiefaktor | 604 | Ph 10; Temp: 25 ° C | (1) ACD |
(1) Bereken met behulp van gevorderde chemie-ontwikkeling (ACD/labs) sagteware v11.02 (© 1994-2023 ACD/LABS)
Chemies
| Eiendom | Waarde | Toestand | Bron |
| 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 |
| Eiendom | Waarde | Toestand | Bron |
| 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 |
| Massa intrinsieke oplosbaarheid | 0,062 g/l | Temp: 25 ° C | (1) ACD |
| Massa -oplosbaarheid | 0,062 g/l | Ph 1; Temp: 25 ° C | (1) ACD |
| Massa -oplosbaarheid | 0,062 g/l | Ph 2; Temp: 25 ° C | (1) ACD |
| Massa -oplosbaarheid | 0,062 g/l | Ph 3; Temp: 25 ° C | (1) ACD |
| Massa -oplosbaarheid | 0,062 g/l | Ph 4; Temp: 25 ° C | (1) ACD |
| Massa -oplosbaarheid | 0,062 g/l | Ph 5; Temp: 25 ° C | (1) ACD |
| Massa -oplosbaarheid | 0,062 g/l | Ph 6; Temp: 25 ° C | (1) ACD |
| Massa -oplosbaarheid | 0,062 g/l | Ph 7; Temp: 25 ° C | (1) ACD |
| Massa -oplosbaarheid | 0,062 g/l | Ph 8; Temp: 25 ° C | (1) ACD |
| Massa -oplosbaarheid | 0,062 g/l | Ph 9; Temp: 25 ° C | (1) ACD |
| Massa -oplosbaarheid | 0,062 g/l | Ph 10; Temp: 25 ° C | (1) ACD |
| Massa -oplosbaarheid | 0,062 g/l | Ongebufferde water pH 6,99; Temp: 25 ° C | (1) ACD |
| Molêre intrinsieke oplosbaarheid | 1,7 x 10-4 mol/l | Temp: 25 ° C | (1) ACD |
| Molêre oplosbaarheid | 1,7 x 10-4 mol/l | Ph 1; Temp: 25 ° C | (1) ACD |
| Molêre oplosbaarheid | 1,7 x 10-4 mol/l | Ph 2; Temp: 25 ° C | (1) ACD |
| Molêre oplosbaarheid | 1,7 x 10-4 mol/l | Ph 3; Temp: 25 ° C | (1) ACD |
| Molêre oplosbaarheid | 1,7 x 10-4 mol/l | Ph 4; Temp: 25 ° C | (1) ACD |
| Molêre oplosbaarheid | 1,7 x 10-4 mol/l | Ph 5; Temp: 25 ° C | (1) ACD |
| Molêre oplosbaarheid | 1,7 x 10-4 mol/l | Ph 6; Temp: 25 ° C | (1) ACD |
| Molêre oplosbaarheid | 1,7 x 10-4 mol/l | Ph 7; Temp: 25 ° C | (1) ACD |
| Molêre oplosbaarheid | 1,7 x 10-4 mol/l | Ph 8; Temp: 25 ° C | (1) ACD |
| Molêre oplosbaarheid | 1,7 x 10-4 mol/l | Ph 9; Temp: 25 ° C | (1) ACD |
| Eiendom | Waarde | Toestand | Bron |
| Molêre oplosbaarheid | 1,7 x 10-4 mol/l | Ph 10; Temp: 25 ° C | (1) ACD |
| Molêre oplosbaarheid | 1,7 x 10-4 mol/l | Ongebufferde water pH 6,99; Temp: 25 ° C | (1) ACD |
| Molekulêre gewig | 365.46 | ||
| pka | 11,82 ± 0,46 | Die meeste suur temp: 25 ° C | (1) ACD |
| pka | -1,56 ± 0,70 | Die meeste basiese temp: 25 ° C | (1) ACD |
| Dampdruk | 5.56 x 10-11 Torr | Temp: 25 ° C | (1) ACD |
(1) Bereken met behulp van gevorderde chemie-ontwikkeling (ACD/labs) sagteware v11.02 (© 1994-2023 ACD/LABS)
Digtheid
| Eiendom | Waarde | Toestand | Bron |
| Digtheid | 1.091 ± 0,06 g/cm3 | Temp: 20 ° C; Druk: 760 Torr | (1) ACD |
| Molêre volume | 334,7 ± 3,0 cm3/mol | Temp: 20 ° C; Druk: 760 Torr | (1) ACD |
(1) Bereken met behulp van gevorderde chemie-ontwikkeling (ACD/labs) sagteware v11.02 (© 1994-2023 ACD/LABS)
Lipinski
| Eiendom | Waarde | Toestand | Bron |
| Vrylik draaibare bindings | 12 | (1) ACD | |
| H Acceptors | 6 | (1) ACD | |
| H -donateurs | 2 | (1) ACD | |
| H Skenker/Acceptor Sum | 8 | (1) ACD | |
| logp | 3.974 ± 0.543 | Temp: 25 ° C | (1) ACD |
| Molekulêre gewig | 365.46 |
(1) Bereken met behulp van gevorderde chemie-ontwikkeling (ACD/labs) sagteware v11.02 (© 1994-2023 ACD/LABS)
Struktuurverwant
| Eiendom | Waarde | Toestand | Bron |
| Pooloppervlakte | 84.9 A2 | (1) ACD | |
(1) Bereken met behulp van gevorderde chemie-ontwikkeling (ACD/labs) sagteware v11.02 (© 1994-2023 ACD/LABS)
Termies
| Eiendom | Waarde | Toestand | Bron |
| Kookpunt | 504.1 ± 50.0 ° C | Druk: 760 Torr | (1) ACD |
| Entalpie van verdamping | 81,44 ± 3,0 kJ/mol | Druk: 760 Torr | (1) ACD |
| Flitspunt | 258,6 ± 30,1 ° C | (1) ACD |
(1) Bereken met behulp van gevorderde chemie-ontwikkeling (ACD/labs) sagteware v11.02 (© 1994-2023 ACD/LABS)
Spektra beskikbaar
1H NMR
13C NMR
| Kode | Gevaarverklaring | Bron |
| H301 | Giftig as dit ingesluk word | European Chemical Agency (ECHA) Klassifikasie en etikettering Inventaris - Gemaakte klassifikasie en etikettering - Mees algemene kennisgewings, European Chemical Agency (ECHA) Inventaris en etikettering van inventaris - in kennis gestel van klassifikasie en etikettering - die ernstigste kennisgewings |
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