![C20H31NO5 Asam heptanoat, 3- hidroksi-5-metil-4-[[(fenilmetoksi)karbonil] amino]-, 1,1-dimetil ester, [3R-(3R*,4S*,5S*)]- (9CI) H301](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C20H31NO5 Asam heptanoat, 3- hidroksi-5-metil-4-[[(fenilmetoksi)karbonil] amino]-, 1,1-dimetil ester, [3R-(3R*,4S*,5S*)]- (9CI) H301 Gambar Unggulan](https://cdn.globalso.com/nvchem/C20H31NO5-Heptanoic-acid.jpg)
C20H31NO5 Asam heptanoat, 3- hidroksi-5-metil-4-[[(fenilmetoksi)karbonil] amino]-, 1,1-dimetil ester, [3R-(3R*,4S*,5S*)]- (9CI) H301
| Properti Fisik Kunci | Nilai | kahanan |
| Bobot Molekul | 365.46 | - |
| Titik didih (diprediksi) | 504.1±50.0 °C | Pencet: 760 Torr |
| Kapadhetan (Prediksi) | 1,091±0,06 g/cm3 | Suhu: 20 °C; Pencet: 760 Torr |
| pKa (Prediksi) | 11.82±0.46 | Suhu Paling Asam: 25 °C |
SENYUMAN kanonik O=C(OCC=1C=CC=CC1)NC(C(O)CC(=O)OC(C)(C)C)C(C)CC
Isomerik SMILES [C@H]([C@@H](CC(OC(C)(C)C)=O)O)(NC(OCC1=CC=CC=C1)=O)[C@H] (CC)C
IngChI
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
Kunci Inchi
AZTSBAWJROLRIQ-LESCRADOSA-N
| Properti kasedhiya |
| biologi |
| Kimia |
| Kapadhetan |
| Lipinski |
| Struktur Gegandhengan |
| Thermal |
biologi
| Properti | Nilai | kahanan | Sumber |
| Faktor biokonsentrasi | 616 | pH 1; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 617 | pH 2; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 617 | pH 3; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 617 | pH 4; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 617 | pH 5; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 617 | pH 6; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 617 | pH 7; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 617 | pH 8; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 616 | pH 9; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 604 | pH 10; Suhu: 25 °C | (1) ACD |
(1) Dietung nggunakake Piranti Lunak Pengembangan Kimia Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Kimia
| Properti | Nilai | kahanan | Sumber |
| Koc | 3450 | pH 1; Suhu: 25 °C | (1) ACD |
| Koc | 3460 | pH 2; Suhu: 25 °C | (1) ACD |
| Koc | 3460 | pH 3; Suhu: 25 °C | (1) ACD |
| Koc | 3460 | pH 4; Suhu: 25 °C | (1) ACD |
| Koc | 3460 | pH 5; Suhu: 25 °C | (1) ACD |
| Koc | 3460 | pH 6; Suhu: 25 °C | (1) ACD |
| Koc | 3460 | pH 7; Suhu: 25 °C | (1) ACD |
| Koc | 3460 | pH 8; Suhu: 25 °C | (1) ACD |
| Koc | 3450 | pH 9; Suhu: 25 °C | (1) ACD |
| Koc | 3390 | pH 10; Suhu: 25 °C | (1) ACD |
| logD | 3.97 | pH 1; Suhu: 25 °C | (1) ACD |
| Properti | Nilai | kahanan | Sumber |
| logD | 3.97 | pH 2; Suhu: 25 °C | (1) ACD |
| logD | 3.97 | pH 3; Suhu: 25 °C | (1) ACD |
| logD | 3.97 | pH 4; Suhu: 25 °C | (1) ACD |
| logD | 3.97 | pH 5; Suhu: 25 °C | (1) ACD |
| logD | 3.97 | pH 6; Suhu: 25 °C | (1) ACD |
| logD | 3.97 | pH 7; Suhu: 25 °C | (1) ACD |
| logD | 3.97 | pH 8; Suhu: 25 °C | (1) ACD |
| logD | 3.97 | pH 9; Suhu: 25 °C | (1) ACD |
| logD | 3.96 | pH 10; Suhu: 25 °C | (1) ACD |
| logP | 3,974±0,543 | Suhu: 25 °C | (1) ACD |
| Kelarutan Intrinsik Massa | 0,062 g/L | Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 0,062 g/L | pH 1; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 0,062 g/L | pH 2; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 0,062 g/L | pH 3; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 0,062 g/L | pH 4; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 0,062 g/L | pH 5; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 0,062 g/L | pH 6; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 0,062 g/L | pH 7; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 0,062 g/L | pH 8; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 0,062 g/L | pH 9; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 0,062 g/L | pH 10; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 0,062 g/L | Banyu Unbuffered pH 6,99; Suhu: 25 °C | (1) ACD |
| Kelarutan Intrinsik Molar | 1,7 x 10-4 mol/L | Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 1,7 x 10-4 mol/L | pH 1; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 1,7 x 10-4 mol/L | pH 2; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 1,7 x 10-4 mol/L | pH 3; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 1,7 x 10-4 mol/L | pH 4; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 1,7 x 10-4 mol/L | pH 5; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 1,7 x 10-4 mol/L | pH 6; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 1,7 x 10-4 mol/L | pH 7; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 1,7 x 10-4 mol/L | pH 8; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 1,7 x 10-4 mol/L | pH 9; Suhu: 25 °C | (1) ACD |
| Properti | Nilai | kahanan | Sumber |
| Kelarutan molar | 1,7 x 10-4 mol/L | pH 10; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 1,7 x 10-4 mol/L | Banyu Unbuffered pH 6,99; Suhu: 25 °C | (1) ACD |
| Bobot Molekul | 365.46 | ||
| pKa | 11.82±0.46 | Suhu Paling Asam: 25 °C | (1) ACD |
| pKa | -1,56±0,70 | Suhu Paling Dasar: 25 °C | (1) ACD |
| Tekanan uap | 5,56 x 10-11 Torr | Suhu: 25 °C | (1) ACD |
(1) Dietung nggunakake Piranti Lunak Pengembangan Kimia Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Kapadhetan
| Properti | Nilai | kahanan | Sumber |
| Kapadhetan | 1,091±0,06 g/cm3 | Suhu: 20 °C; Pencet: 760 Torr | (1) ACD |
| Volume Molar | 334,7 ± 3,0 cm3 / mol | Suhu: 20 °C; Pencet: 760 Torr | (1) ACD |
(1) Dietung nggunakake Piranti Lunak Pengembangan Kimia Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Properti | Nilai | kahanan | Sumber |
| Obligasi sing bisa diputer kanthi bebas | 12 | (1) ACD | |
| H. Akseptor | 6 | (1) ACD | |
| H. Donor | 2 | (1) ACD | |
| H Jumlah Donor / Akseptor | 8 | (1) ACD | |
| logP | 3,974±0,543 | Suhu: 25 °C | (1) ACD |
| Bobot Molekul | 365.46 |
(1) Dietung nggunakake Piranti Lunak Pengembangan Kimia Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Struktur Gegandhengan
| Properti | Nilai | kahanan | Sumber |
| Area lumahing kutub | 84.9 A2 | (1) ACD | |
(1) Dietung nggunakake Piranti Lunak Pengembangan Kimia Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Thermal
| Properti | Nilai | kahanan | Sumber |
| Titik didih | 504.1±50.0 °C | Pencet: 760 Torr | (1) ACD |
| Entalpi Penguapan | 81,44±3,0 kJ/mol | Pencet: 760 Torr | (1) ACD |
| Titik Flash | 258,6±30,1 °C | (1) ACD |
(1) Dietung nggunakake Piranti Lunak Pengembangan Kimia Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Spectra kasedhiya
1H NMR
13C NMR
| Kode | Pranyatan Bebaya | Sumber |
| H301 | Beracun yen ditelan | Klasifikasi & Inventarisasi Pelabelan Badan Kimia Eropa (ECHA) - Klasifikasi lan label sing dilaporake - kabar sing paling umum, Inventaris Klasifikasi & Labeling Badan Kimia Eropa (ECHA) - Klasifikasi lan label sing dilaporake - kabar sing paling serius |
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