![C20H31NO5 heptansyra, 3- hydroxi-5-metyl-4-[[(fenylmetoxi) karbonyl] amino]-, 1,1-dimetyletylester, [3r- (3r*, 4s*, 5s*)]-(9ci) h30111](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C20H31NO5 heptansyra, 3- hydroxi-5-metyl-4-[[(fenylmetoxi) karbonyl] amino]-, 1,1-dimetyletylester, [3r- (3r*, 4s*, 5s*)]-(9ci) h301 presenterade bild](https://cdn.globalso.com/nvchem/C20H31NO5-Heptanoic-acid.jpg)
C20H31NO5 heptansyra, 3- hydroxi-5-metyl-4-[[(fenylmetoxi) karbonyl] amino]-, 1,1-dimetyletylester, [3r- (3r*, 4s*, 5s*)]-(9ci) h30111
| Viktiga fysiska egenskaper | Värde | Skick |
| Molekylvikt | 365.46 | - |
| Kokpunkt (förutsagt) | 504,1 ± 50,0 ° C | Press: 760 Torr |
| Densitet (förutspådd) | 1,091 ± 0,06 g/cm3 | Temp: 20 ° C; Press: 760 Torr |
| PKA (förutspådd) | 11,82 ± 0,46 | Mest sura temp: 25 ° C |
Kanoniska leenden o = c (occ = 1c = cc = cc1) nc (c (o) cc (= o) oc (c) (c) c (c) cc
Isomeriska leenden [C@h] ([c @@ h] (cc (oc (c) (c) c) = o) o) (nc (occ1 = cc = cc = c1) = o) [c@h] (cc) c)
Tum
Tum = 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/H7-11,16,18,22h, 6,12-13H2,1-5-5-5-5-5-5-5-5-5 H3, (H, 21,24)/T14-, 16+, 18-/m0/s1
Inchi -nyckel
Aztsbawjrolriq-lescradosa-n
| Egenskaper tillgängliga |
| Biologisk |
| Kemisk |
| Densitet |
| Lipinski |
| Strukturrelaterad |
| Termisk |
Biologisk
| Egendom | Värde | Skick | Källa |
| Biokoncentrationsfaktor | 616 | pH 1; Temp: 25 ° C | (1) ACD |
| Biokoncentrationsfaktor | 617 | ph 2; Temp: 25 ° C | (1) ACD |
| Biokoncentrationsfaktor | 617 | pH 3; Temp: 25 ° C | (1) ACD |
| Biokoncentrationsfaktor | 617 | pH 4; Temp: 25 ° C | (1) ACD |
| Biokoncentrationsfaktor | 617 | pH 5; Temp: 25 ° C | (1) ACD |
| Biokoncentrationsfaktor | 617 | pH 6; Temp: 25 ° C | (1) ACD |
| Biokoncentrationsfaktor | 617 | pH 7; Temp: 25 ° C | (1) ACD |
| Biokoncentrationsfaktor | 617 | pH 8; Temp: 25 ° C | (1) ACD |
| Biokoncentrationsfaktor | 616 | pH 9; Temp: 25 ° C | (1) ACD |
| Biokoncentrationsfaktor | 604 | pH 10; Temp: 25 ° C | (1) ACD |
(1) Beräknad med hjälp av Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
Kemisk
| Egendom | Värde | Skick | Källa |
| 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 |
| Egendom | Värde | Skick | Källa |
| 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 |
| inloggning | 3.974 ± 0,543 | Temp: 25 ° C | (1) ACD |
| Massa inneboende löslighet | 0,062 g/L | Temp: 25 ° C | (1) ACD |
| Masslöslighet | 0,062 g/L | pH 1; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 0,062 g/L | ph 2; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 0,062 g/L | pH 3; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 0,062 g/L | pH 4; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 0,062 g/L | pH 5; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 0,062 g/L | pH 6; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 0,062 g/L | pH 7; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 0,062 g/L | pH 8; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 0,062 g/L | pH 9; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 0,062 g/L | pH 10; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 0,062 g/L | Obuffrat vatten pH 6,99; Temp: 25 ° C | (1) ACD |
| Molar inre löslighet | 1,7 x 10-4 mol/l | Temp: 25 ° C | (1) ACD |
| Mollöslighet | 1,7 x 10-4 mol/l | pH 1; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 1,7 x 10-4 mol/l | ph 2; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 1,7 x 10-4 mol/l | pH 3; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 1,7 x 10-4 mol/l | pH 4; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 1,7 x 10-4 mol/l | pH 5; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 1,7 x 10-4 mol/l | pH 6; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 1,7 x 10-4 mol/l | pH 7; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 1,7 x 10-4 mol/l | pH 8; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 1,7 x 10-4 mol/l | pH 9; Temp: 25 ° C | (1) ACD |
| Egendom | Värde | Skick | Källa |
| Mollöslighet | 1,7 x 10-4 mol/l | pH 10; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 1,7 x 10-4 mol/l | Obuffrat vatten pH 6,99; Temp: 25 ° C | (1) ACD |
| Molekylvikt | 365.46 | ||
| pka | 11,82 ± 0,46 | Mest sura temp: 25 ° C | (1) ACD |
| pka | -1,56 ± 0,70 | Mest grundläggande temp: 25 ° C | (1) ACD |
| Ångtryck | 5,56 x 10-11 Torr | Temp: 25 ° C | (1) ACD |
(1) Beräknad med hjälp av Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
Densitet
| Egendom | Värde | Skick | Källa |
| Densitet | 1,091 ± 0,06 g/cm3 | Temp: 20 ° C; Press: 760 Torr | (1) ACD |
| Molvolym | 334,7 ± 3,0 cm3/mol | Temp: 20 ° C; Press: 760 Torr | (1) ACD |
(1) Beräknad med hjälp av Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
Lipinski
| Egendom | Värde | Skick | Källa |
| Fritt roterbara bindningar | 12 | (1) ACD | |
| H acceptorer | 6 | (1) ACD | |
| H givare | 2 | (1) ACD | |
| H givare/acceptor summa | 8 | (1) ACD | |
| inloggning | 3.974 ± 0,543 | Temp: 25 ° C | (1) ACD |
| Molekylvikt | 365.46 |
(1) Beräknad med hjälp av Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
Strukturrelaterad
| Egendom | Värde | Skick | Källa |
| Polär yta | 84.9 A2 | (1) ACD | |
(1) Beräknad med hjälp av Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
Termisk
| Egendom | Värde | Skick | Källa |
| Kokpunkt | 504,1 ± 50,0 ° C | Press: 760 Torr | (1) ACD |
| Entalpi av förångning | 81,44 ± 3,0 kJ/mol | Press: 760 Torr | (1) ACD |
| Flashpoint | 258,6 ± 30,1 ° C | (1) ACD |
(1) Beräknad med hjälp av Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
Spektra tillgängligt
1H NMR
13C NMR
| Koda | Fiskuttalande | Källa |
| H301 | Giftigt om det sväljs | European Chemical Agency (ECHA) Klassificering och märkning Inventary - Anmäld klassificering och märkning - vanligaste aviseringar, European Chemical Agency (ECHA) Klassificering och märkning Inventary - Notificerad klassificering och märkning - mest allvarliga aviseringar |
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