![C20H31NO5 Heptaansuur, 3-hidroksi-5-metiel-4-[[(fenielmetoksi)karboniel] amino]-, 1,1-dimetieletielester, [3R-(3R*,4S*,5S*)]- (9CI) H301](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C20H31NO5 Heptaansuur, 3-hidroksi-5-metiel-4-[[(fenielmetoksi)karboniel] amino]-, 1,1-dimetieletielester, [3R-(3R*,4S*,5S*)]- (9CI) H301 Uitstalbeeld](https://cdn.globalso.com/nvchem/C20H31NO5-Heptanoic-acid.jpg)
C20H31NO5 Heptaansuur, 3-hidroksi-5-metiel-4-[[(fenielmetoksi)karboniel] amino]-, 1,1-dimetieletielester, [3R-(3R*,4S*,5S*)]- (9CI) H301
| Sleutel 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 | Mees suur Temp: 25 °C |
Kanoniese SMILES O=C(OCC=1C=CC=CC1)NC(C(O)CC(=O)OC(C)(C)C)C(C)CC
Isomere GLIMLAG [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-sleutel
AZTSBAWJROLRIQ-LESCRADOSA-N
| Eiendomme beskikbaar |
| Biologiese |
| Chemies |
| Digtheid |
| Lipinski |
| Struktuurverwant |
| Termies |
Biologiese
| 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 deur gebruik te maak van Advanced Chemistry Development (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 | Mees suur Temp: 25 °C | (1) ACD |
| pKa | -1,56±0,70 | Mees Basiese Temp: 25 °C | (1) ACD |
| Dampdruk | 5,56 x 10-11 Torr | Temp: 25 °C | (1) ACD |
(1) Bereken deur gebruik te maak van Advanced Chemistry Development (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 deur gebruik te maak van Advanced Chemistry Development (ACD/Labs) Sagteware V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Eiendom | Waarde | Toestand | Bron |
| Vrylik draaibare verbande | 12 | (1) ACD | |
| H Aanvaarders | 6 | (1) ACD | |
| H Skenkers | 2 | (1) ACD | |
| H Skenker/Aanvaarder Som | 8 | (1) ACD | |
| logP | 3,974±0,543 | Temp: 25 °C | (1) ACD |
| Molekulêre gewig | 365,46 |
(1) Bereken deur gebruik te maak van Advanced Chemistry Development (ACD/Labs) Sagteware V11.02 (© 1994-2023 ACD/Labs)
Struktuurverwant
| Eiendom | Waarde | Toestand | Bron |
| Polêre Oppervlakte | 84,9 A2 | (1) ACD | |
(1) Bereken deur gebruik te maak van Advanced Chemistry Development (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 deur gebruik te maak van Advanced Chemistry Development (ACD/Labs) Sagteware V11.02 (© 1994-2023 ACD/Labs)
Spektra beskikbaar
1H KMR
13C KMR
| Kode | Gevaarverklaring | Bron |
| H301 | Giftig indien ingesluk | Europese Chemiese Agentskap (ECHA) Klassifikasie en Etikettering Inventaris - Kennisgewende klassifikasie en etikettering - mees algemene kennisgewings, Europese Chemiese Agentskap (ECHA) Klassifikasie en Etikettering Inventaris - Kennisgewende klassifikasie en etikettering - ernstigste kennisgewings |
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