![C20H31NO5 Asam heptanoat, 3-hidroksi-5-metil-4-[[(fenilmetoksi)karbonil] amino]-, 1,1-dimetiletil 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-dimetiletil 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-dimetiletil ester, [3R-(3R*,4S*,5S*)]- (9CI) H301
| Sifat Fisik Utama | Nilai | Kondisi |
| Berat Molekul | 365.46 | - |
| Titik Didih (Diprediksi) | 504,1±50,0 °C | Tekan: 760 Torr |
| Kepadatan (Diprediksi) | 1,091±0,06 gram/cm3 | Suhu: 20 °C; Tekanan: 760 Torr |
| pKa (Diprediksi) | 11,82±0,46 | Suhu Paling Asam: 25 °C |
SENYUM Kanonik O=C(OCC=1C=CC=CC1)NC(C(O)CC(=O)OC(C)(C)C)C(C)CC
SENYUM Isomerik [C@H]([C@@H](CC(OC(C)(C)C)=O)O)(NC(OCC1=CC=CC=C1)=O)[C@H](CC)C
Di Cina
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/jam7-11,14,16,18,22jam,6,12-13H2,1-5 H3,(H,21,24)/t14-,16+,18-/m0/s1
Kunci InChI
AZTSBAWJROLRIQ-LESCRADOSA-N
| Properti tersedia |
| Biologis |
| Kimia |
| Kepadatan |
| Lipinski |
| Struktur Terkait |
| Panas |
Biologis
| Milik | Nilai | Kondisi | 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) Dihitung menggunakan Perangkat Lunak Advanced Chemistry Development (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Kimia
| Milik | Nilai | Kondisi | 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 |
| catatan D | 3.97 | pH 1; Suhu: 25 °C | (1) ACD |
| Milik | Nilai | Kondisi | Sumber |
| catatan D | 3.97 | pH 2; Suhu: 25 °C | (1) ACD |
| catatan D | 3.97 | pH 3; Suhu: 25 °C | (1) ACD |
| catatan D | 3.97 | pH 4; Suhu: 25 °C | (1) ACD |
| catatan D | 3.97 | pH 5; Suhu: 25 °C | (1) ACD |
| catatan D | 3.97 | pH 6; Suhu: 25 °C | (1) ACD |
| catatan D | 3.97 | pH 7; Suhu: 25 °C | (1) ACD |
| catatan D | 3.97 | pH 8; Suhu: 25 °C | (1) ACD |
| catatan D | 3.97 | pH 9; Suhu: 25 °C | (1) ACD |
| catatan D | 3.96 | pH 10; Suhu: 25 °C | (1) ACD |
| catatan P | 3.974±0.543 | Suhu: 25 °C | (1) ACD |
| Kelarutan Intrinsik Massa | 0,062 gram/liter | Suhu: 25 °C | (1) ACD |
| Kelarutan Massa | 0,062 gram/liter | pH 1; Suhu: 25 °C | (1) ACD |
| Kelarutan Massa | 0,062 gram/liter | pH 2; Suhu: 25 °C | (1) ACD |
| Kelarutan Massa | 0,062 gram/liter | pH 3; Suhu: 25 °C | (1) ACD |
| Kelarutan Massa | 0,062 gram/liter | pH 4; Suhu: 25 °C | (1) ACD |
| Kelarutan Massa | 0,062 gram/liter | pH 5; Suhu: 25 °C | (1) ACD |
| Kelarutan Massa | 0,062 gram/liter | pH 6; Suhu: 25 °C | (1) ACD |
| Kelarutan Massa | 0,062 gram/liter | pH 7; Suhu: 25 °C | (1) ACD |
| Kelarutan Massa | 0,062 gram/liter | pH 8; Suhu: 25 °C | (1) ACD |
| Kelarutan Massa | 0,062 gram/liter | pH 9; Suhu: 25 °C | (1) ACD |
| Kelarutan Massa | 0,062 gram/liter | pH 10; Suhu: 25 °C | (1) ACD |
| Kelarutan Massa | 0,062 gram/liter | Air Tanpa Penyangga pH 6,99; Suhu: 25 °C | (1) ACD |
| Kelarutan Intrinsik Molar | 1,7 x 10-4 mol/liter | Suhu: 25 °C | (1) ACD |
| Kelarutan Molar | 1,7 x 10-4 mol/liter | pH 1; Suhu: 25 °C | (1) ACD |
| Kelarutan Molar | 1,7 x 10-4 mol/liter | pH 2; Suhu: 25 °C | (1) ACD |
| Kelarutan Molar | 1,7 x 10-4 mol/liter | pH 3; Suhu: 25 °C | (1) ACD |
| Kelarutan Molar | 1,7 x 10-4 mol/liter | pH 4; Suhu: 25 °C | (1) ACD |
| Kelarutan Molar | 1,7 x 10-4 mol/liter | pH 5; Suhu: 25 °C | (1) ACD |
| Kelarutan Molar | 1,7 x 10-4 mol/liter | pH 6; Suhu: 25 °C | (1) ACD |
| Kelarutan Molar | 1,7 x 10-4 mol/liter | pH 7; Suhu: 25 °C | (1) ACD |
| Kelarutan Molar | 1,7 x 10-4 mol/liter | pH 8; Suhu: 25 °C | (1) ACD |
| Kelarutan Molar | 1,7 x 10-4 mol/liter | pH 9; Suhu: 25 °C | (1) ACD |
| Milik | Nilai | Kondisi | Sumber |
| Kelarutan Molar | 1,7 x 10-4 mol/liter | pH 10; Suhu: 25 °C | (1) ACD |
| Kelarutan Molar | 1,7 x 10-4 mol/liter | Air Tanpa Penyangga pH 6,99; Suhu: 25 °C | (1) ACD |
| Berat 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 (berat) | Suhu: 25 °C | (1) ACD |
(1) Dihitung menggunakan Perangkat Lunak Advanced Chemistry Development (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Kepadatan
| Milik | Nilai | Kondisi | Sumber |
| Kepadatan | 1,091±0,06 gram/cm3 | Suhu: 20 °C; Tekanan: 760 Torr | (1) ACD |
| Volume Molar | 334,7±3,0 cm3/mol | Suhu: 20 °C; Tekanan: 760 Torr | (1) ACD |
(1) Dihitung menggunakan Perangkat Lunak Advanced Chemistry Development (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Milik | Nilai | Kondisi | Sumber |
| Obligasi yang Dapat Diputar Secara Bebas | 12 | (1) ACD | |
| Akseptor H | 6 | (1) ACD | |
| Donor H | 2 | (1) ACD | |
| H Jumlah Donor/Akseptor | 8 | (1) ACD | |
| catatan P | 3.974±0.543 | Suhu: 25 °C | (1) ACD |
| Berat Molekul | 365.46 |
(1) Dihitung menggunakan Perangkat Lunak Advanced Chemistry Development (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Struktur Terkait
| Milik | Nilai | Kondisi | Sumber |
| Luas Permukaan Kutub | 84.9 A2 | (1) ACD | |
(1) Dihitung menggunakan Perangkat Lunak Advanced Chemistry Development (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Panas
| Milik | Nilai | Kondisi | Sumber |
| Titik didih | 504,1±50,0 °C | Tekan: 760 Torr | (1) ACD |
| Entalpi Penguapan | 81,44±3,0kJ/mol | Tekan: 760 Torr | (1) ACD |
| Titik nyala | 258,6±30,1 °C | (1) ACD |
(1) Dihitung menggunakan Perangkat Lunak Advanced Chemistry Development (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Spektrum tersedia
1H NMR
NMR 13C
| Kode | Pernyataan Bahaya | Sumber |
| H301 | Beracun jika tertelan | Inventaris Klasifikasi & Pelabelan Badan Kimia Eropa (ECHA) - Klasifikasi dan pelabelan yang diberitahukan - pemberitahuan paling umum, Inventaris Klasifikasi & Pelabelan Badan Kimia Eropa (ECHA) - Klasifikasi dan pelabelan yang diberitahukan - pemberitahuan paling serius |
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