![C20H31NO5 heptanósýra, 3- hýdroxý-5-metýl-4-[[(fenýlmetoxý) karbónýl] amínó]-, 1,1-dímetýletýl ester, [3R- (3R*, 4S*, 5S*)]-(9CI) H301 (3R*, 4S*, 5S*)]-(9CI) H301](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C20H31NO5 Heptanoic acid, 3- hýdroxý-5-metýl-4-[[(fenýlmetoxý) karbónýl] amínó]-, 1,1-dímetýletýl ester, [3R- (3R*, 4S*, 5S*)]-(9CI) H301 lögð fram mynd](https://cdn.globalso.com/nvchem/C20H31NO5-Heptanoic-acid.jpg)
C20H31NO5 heptanósýra, 3- hýdroxý-5-metýl-4-[[(fenýlmetoxý) karbónýl] amínó]-, 1,1-dímetýletýl ester, [3R- (3R*, 4S*, 5S*)]-(9CI) H301 (3R*, 4S*, 5S*)]-(9CI) H301
| Lykilatriði eðlisfræðilegra eiginleika | Gildi | Ástand |
| Mólmassa | 365.46 | - |
| Suðumark (spáð) | 504,1 ± 50,0 ° C. | Press: 760 Torr |
| Þéttleiki (spáð) | 1.091 ± 0,06 g/cm3 | Temp: 20 ° C; Press: 760 Torr |
| PKA (spáð) | 11,82 ± 0,46 | Sýrtasta temp: 25 ° C |
Canonical bros O = C (Occ = 1C = CC = CC1) NC (C (O) CC (= O) OC (C) (C) C) C (C) CC
Isomeric bros [C@H] ([C @@ H] (CC (OC (C) (C) C) = O) O) (NC (OCC1 = CC = CC = C1) = O) [C@H] (CC) C.
Tommur
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 lykill
Aztsbawjrolriq-lescradosa-n
| Eignir í boði |
| Líffræðileg |
| Efni |
| Þéttleiki |
| Lipinski |
| Uppbygging tengd |
| Hitauppstreymi |
Líffræðileg
| Eign | Gildi | Ástand | Uppspretta |
| Bioconcentration Factor | 616 | pH 1; Temp: 25 ° C. | (1) ACD |
| Bioconcentration Factor | 617 | pH 2; Temp: 25 ° C. | (1) ACD |
| Bioconcentration Factor | 617 | Ph 3; Temp: 25 ° C. | (1) ACD |
| Bioconcentration Factor | 617 | pH 4; Temp: 25 ° C. | (1) ACD |
| Bioconcentration Factor | 617 | pH 5; Temp: 25 ° C. | (1) ACD |
| Bioconcentration Factor | 617 | pH 6; Temp: 25 ° C. | (1) ACD |
| Bioconcentration Factor | 617 | pH 7; Temp: 25 ° C. | (1) ACD |
| Bioconcentration Factor | 617 | pH 8; Temp: 25 ° C. | (1) ACD |
| Bioconcentration Factor | 616 | pH 9; Temp: 25 ° C. | (1) ACD |
| Bioconcentration Factor | 604 | pH 10; Temp: 25 ° C. | (1) ACD |
(1) Reiknuð með Advanced Chemistry Development (ACD/Labs) hugbúnaði V11.02 (© 1994-2023 ACD/Labs)
Efni
| Eign | Gildi | Ástand | Uppspretta |
| 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 |
| Eign | Gildi | Ástand | Uppspretta |
| 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 eðlislægni | 0,062 g/l | Temp: 25 ° C. | (1) ACD |
| Massa leysni | 0,062 g/l | pH 1; Temp: 25 ° C. | (1) ACD |
| Massa leysni | 0,062 g/l | pH 2; Temp: 25 ° C. | (1) ACD |
| Massa leysni | 0,062 g/l | Ph 3; Temp: 25 ° C. | (1) ACD |
| Massa leysni | 0,062 g/l | pH 4; Temp: 25 ° C. | (1) ACD |
| Massa leysni | 0,062 g/l | pH 5; Temp: 25 ° C. | (1) ACD |
| Massa leysni | 0,062 g/l | pH 6; Temp: 25 ° C. | (1) ACD |
| Massa leysni | 0,062 g/l | pH 7; Temp: 25 ° C. | (1) ACD |
| Massa leysni | 0,062 g/l | pH 8; Temp: 25 ° C. | (1) ACD |
| Massa leysni | 0,062 g/l | pH 9; Temp: 25 ° C. | (1) ACD |
| Massa leysni | 0,062 g/l | pH 10; Temp: 25 ° C. | (1) ACD |
| Massa leysni | 0,062 g/l | Óbifað vatn pH 6,99; Temp: 25 ° C. | (1) ACD |
| Molar innri leysni | 1,7 x 10-4 mól/l | Temp: 25 ° C. | (1) ACD |
| Molar leysni | 1,7 x 10-4 mól/l | pH 1; Temp: 25 ° C. | (1) ACD |
| Molar leysni | 1,7 x 10-4 mól/l | pH 2; Temp: 25 ° C. | (1) ACD |
| Molar leysni | 1,7 x 10-4 mól/l | Ph 3; Temp: 25 ° C. | (1) ACD |
| Molar leysni | 1,7 x 10-4 mól/l | pH 4; Temp: 25 ° C. | (1) ACD |
| Molar leysni | 1,7 x 10-4 mól/l | pH 5; Temp: 25 ° C. | (1) ACD |
| Molar leysni | 1,7 x 10-4 mól/l | pH 6; Temp: 25 ° C. | (1) ACD |
| Molar leysni | 1,7 x 10-4 mól/l | pH 7; Temp: 25 ° C. | (1) ACD |
| Molar leysni | 1,7 x 10-4 mól/l | pH 8; Temp: 25 ° C. | (1) ACD |
| Molar leysni | 1,7 x 10-4 mól/l | pH 9; Temp: 25 ° C. | (1) ACD |
| Eign | Gildi | Ástand | Uppspretta |
| Molar leysni | 1,7 x 10-4 mól/l | pH 10; Temp: 25 ° C. | (1) ACD |
| Molar leysni | 1,7 x 10-4 mól/l | Óbifað vatn pH 6,99; Temp: 25 ° C. | (1) ACD |
| Mólmassa | 365.46 | ||
| PKA | 11,82 ± 0,46 | Sýrtasta temp: 25 ° C | (1) ACD |
| PKA | -1,56 ± 0,70 | Grundvöllurinn: 25 ° C | (1) ACD |
| Gufuþrýstingur | 5,56 x 10-11 Torr | Temp: 25 ° C. | (1) ACD |
(1) Reiknuð með Advanced Chemistry Development (ACD/Labs) hugbúnaði V11.02 (© 1994-2023 ACD/Labs)
Þéttleiki
| Eign | Gildi | Ástand | Uppspretta |
| Þéttleiki | 1.091 ± 0,06 g/cm3 | Temp: 20 ° C; Press: 760 Torr | (1) ACD |
| Mólmagn | 334,7 ± 3,0 cm3/mól | Temp: 20 ° C; Press: 760 Torr | (1) ACD |
(1) Reiknuð með Advanced Chemistry Development (ACD/Labs) hugbúnaði V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Eign | Gildi | Ástand | Uppspretta |
| Frjálslega snúningsbönd | 12 | (1) ACD | |
| H samþykki | 6 | (1) ACD | |
| H styrktaraðilar | 2 | (1) ACD | |
| H gjafa/samþykki fjárhæð | 8 | (1) ACD | |
| logp | 3,974 ± 0,543 | Temp: 25 ° C. | (1) ACD |
| Mólmassa | 365.46 |
(1) Reiknuð með Advanced Chemistry Development (ACD/Labs) hugbúnaði V11.02 (© 1994-2023 ACD/Labs)
Uppbygging tengd
| Eign | Gildi | Ástand | Uppspretta |
| Polar yfirborð | 84.9 A2 | (1) ACD | |
(1) Reiknuð með Advanced Chemistry Development (ACD/Labs) hugbúnaði V11.02 (© 1994-2023 ACD/Labs)
Hitauppstreymi
| Eign | Gildi | Ástand | Uppspretta |
| Suðumark | 504,1 ± 50,0 ° C. | Press: 760 Torr | (1) ACD |
| Enthalpy af gufu | 81,44 ± 3,0 kJ/mól | Press: 760 Torr | (1) ACD |
| Flashpunktur | 258,6 ± 30,1 ° C. | (1) ACD |
(1) Reiknuð með Advanced Chemistry Development (ACD/Labs) hugbúnaði V11.02 (© 1994-2023 ACD/Labs)
Litróf í boði
1H NMR
13c nmr
| Kóðinn | Hættuyfirlýsing | Uppspretta |
| H301 | Eitrað ef gleypt | Evrópska efnastofnun (ECHA) Flokkun og merkingarbirgðir - tilkynnt flokkun og merkingar - Algengustu tilkynningarnar, Evrópusamninga (ECHA) flokkun og merkingarbirgðir - Tilkynnt flokkun og merking - Alvarlegustu tilkynningarnar |
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