![C20H31NO5 Asam héptanoat, 3- hidroksi-5-métil-4-[[(fenilmetoksi)karbonil] amino]-, 1,1-dimétilétil éster, [3R-(3R*,4S*,5S*)]- (9CI) H301](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C20H31NO5 Asam héptanoat, 3- hidroksi-5-métil-4-[[(fenilmetoksi)karbonil] amino]-, 1,1-dimétilétil éster, [3R-(3R*,4S*,5S*)]- (9CI) H301 Diulas Gambar](https://cdn.globalso.com/nvchem/C20H31NO5-Heptanoic-acid.jpg)
C20H31NO5 Asam héptanoat, 3- hidroksi-5-métil-4-[[(fenilmetoksi)karbonil] amino]-, 1,1-dimétilétil éster, [3R-(3R*,4S*,5S*)]- (9CI) H301
| Sipat fisik konci | Nilai | kaayaan |
| Beurat Molekul | 365.46 | - |
| Titik didih (diprediksi) | 504,1±50,0 °C | Pencét: 760 Torr |
| Kapadetan (diprediksi) | 1,091±0,06 g/cm3 | Suhu: 20 °C; Pencét: 760 Torr |
| pKa (diprediksi) | 11,82±0,46 | Suhu Paling Asam: 25 °C |
Seuri Canonical O=C(OCC=1C=CC=CC1)NC(C(O)CC(=O)OC(C)(C)C)C(C)CC
Isomérik SMILES [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
Konci InChI
AZTSBAWJROLRIQ-LESCRADOSA-N
| Pasipatan sadia |
| Biologis |
| Kimia |
| Kapadetan |
| Lipinski |
| Struktur Patali |
| Termal |
Biologis
| Harta | Nilai | kaayaan | 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) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Kimia
| Harta | Nilai | kaayaan | 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 |
| Harta | Nilai | kaayaan | 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 |
| Kalarutan Intrinsik Massa | 0,062 g/L | Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 0,062 g/L | pH 1; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 0,062 g/L | pH 2; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 0,062 g/L | pH 3; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 0,062 g/L | pH 4; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 0,062 g/L | pH 5; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 0,062 g/L | pH 6; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 0,062 g/L | pH 7; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 0,062 g/L | pH 8; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 0,062 g/L | pH 9; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 0,062 g/L | pH 10; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 0,062 g/L | Cai Unbuffered pH 6,99; Suhu: 25 °C | (1) ACD |
| Kalarutan Intrinsik Molar | 1,7 x 10-4 mol / L | Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 1,7 x 10-4 mol / L | pH 1; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 1,7 x 10-4 mol / L | pH 2; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 1,7 x 10-4 mol / L | pH 3; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 1,7 x 10-4 mol / L | pH 4; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 1,7 x 10-4 mol / L | pH 5; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 1,7 x 10-4 mol / L | pH 6; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 1,7 x 10-4 mol / L | pH 7; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 1,7 x 10-4 mol / L | pH 8; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 1,7 x 10-4 mol / L | pH 9; Suhu: 25 °C | (1) ACD |
| Harta | Nilai | kaayaan | Sumber |
| Kalarutan molar | 1,7 x 10-4 mol / L | pH 10; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 1,7 x 10-4 mol / L | Cai Unbuffered pH 6,99; Suhu: 25 °C | (1) ACD |
| Beurat Molekul | 365.46 | ||
| pKa | 11,82±0,46 | Suhu Paling Asam: 25 °C | (1) ACD |
| pKa | -1,56±0,70 | Suhu Dasar: 25 °C | (1) ACD |
| Tekanan uap | 5,56 x 10-11 Torr | Suhu: 25 °C | (1) ACD |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Kapadetan
| Harta | Nilai | kaayaan | Sumber |
| Kapadetan | 1,091±0,06 g/cm3 | Suhu: 20 °C; Pencét: 760 Torr | (1) ACD |
| Volume Molar | 334,7±3,0 cm3/mol | Suhu: 20 °C; Pencét: 760 Torr | (1) ACD |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Harta | Nilai | kaayaan | Sumber |
| Bébas Rotatable Beungkeut | 12 | (1) ACD | |
| H Akséptor | 6 | (1) ACD | |
| H Donor | 2 | (1) ACD | |
| H Donor / Akséptor Jumlah | 8 | (1) ACD | |
| logP | 3,974±0,543 | Suhu: 25 °C | (1) ACD |
| Beurat Molekul | 365.46 |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Struktur Patali
| Harta | Nilai | kaayaan | Sumber |
| Wewengkon Permukaan Polar | 84.9 A2 | (1) ACD | |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Termal
| Harta | Nilai | kaayaan | Sumber |
| Titik didih | 504,1±50,0 °C | Pencét: 760 Torr | (1) ACD |
| Éntalpi Nguap | 81,44±3,0 kJ/mol | Pencét: 760 Torr | (1) ACD |
| Titik kaingetan | 258,6±30,1 °C | (1) ACD |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spéktra sadia
1H NMR
13C NMR
| Kodeu | Pernyataan Hazard | Sumber |
| H301 | Beracun lamun ditelek | Klasifikasi Badan Kimia Éropa (ECHA) & Inventarisasi Label - Klasifikasi sareng panyiri dibéjakeun - béwara paling umum, Klasifikasi Badan Kimia Éropa (ECHA) & Inventory Labeling - Klasifikasi sareng panyiri béwara - béwara paling serius |
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