![Asam Heptanoat C20H31NO5, 3- Hydroxy-5-Methyl-4-[[(phenylmethoxy) karbonil] amino]-, 1,1-dimethylethyl ester, [3r- (3r*, 4s*, 5s*)]-(9ci) H301](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![Asam Heptanoat C20H31NO5, 3- Hydroxy-5-Methyl-4-[[(phenylmethoxy) karbonil] amino]-, 1,1-dimethylethyl ester, [3r- (3r*, 4s*, 5s*)]-(9ci) H301 gambar fitur (3R*, 4S*, 5S*)]-(9ci) H301](https://cdn.globalso.com/nvchem/C20H31NO5-Heptanoic-acid.jpg)
Asam Heptanoat C20H31NO5, 3- Hydroxy-5-Methyl-4-[[(phenylmethoxy) karbonil] amino]-, 1,1-dimethylethyl 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 g/cm3 | Temp: 20 ° C; Tekan: 760 Torr |
| pKa (diprediksi) | 11,82 ± 0,46 | Sebagian besar suhu asam: 25 ° C |
Senyum kanonik O = C (OCC = 1C = CC = CC1) NC (C (O) CC (= O) OC (C) (C) C) C (C) CC
Isomerik senyum [c@h] ([c @@ h] (cc (oc (c) (c) c) = o) o) (nc (OCC1 = cc = cc = c1) = o) [c@h] (cc) c
Inci
Inci = 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, 6,12-15-11,14,16,18,18,22H, 6,12-15-11,14,14,18,18,22H, 6,12-15-11,14,14,18,18,22H, 6,12-11,14,14,14,18,18,18,18,18,18,18 H3, (h, 21,24)/t14-, 16+, 18-/m0/s1
Kunci Inchi
Aztsbawjrolriq-lescradosa-n
| Properti tersedia |
| Biologis |
| Kimia |
| Kepadatan |
| Lipinski |
| Terkait struktur |
| Panas |
Biologis
| Milik | Nilai | Kondisi | Sumber |
| Faktor biokonsentrasi | 616 | pH 1; Temp: 25 ° C. | (1) ACD |
| Faktor biokonsentrasi | 617 | pH 2; Temp: 25 ° C. | (1) ACD |
| Faktor biokonsentrasi | 617 | pH 3; Temp: 25 ° C. | (1) ACD |
| Faktor biokonsentrasi | 617 | pH 4; Temp: 25 ° C. | (1) ACD |
| Faktor biokonsentrasi | 617 | pH 5; Temp: 25 ° C. | (1) ACD |
| Faktor biokonsentrasi | 617 | pH 6; Temp: 25 ° C. | (1) ACD |
| Faktor biokonsentrasi | 617 | pH 7; Temp: 25 ° C. | (1) ACD |
| Faktor biokonsentrasi | 617 | pH 8; Temp: 25 ° C. | (1) ACD |
| Faktor biokonsentrasi | 616 | pH 9; Temp: 25 ° C. | (1) ACD |
| Faktor biokonsentrasi | 604 | pH 10; Temp: 25 ° C. | (1) ACD |
(1) Dihitung menggunakan perangkat lunak pengembangan kimia canggih (ACD/LABS) V11.02 (© 1994-2023 ACD/LABS)
Kimia
| Milik | Nilai | Kondisi | Sumber |
| 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 |
| Milik | Nilai | Kondisi | Sumber |
| 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 |
| Kelarutan intrinsik massa | 0,062 g/l | Temp: 25 ° C. | (1) ACD |
| Kelarutan massal | 0,062 g/l | pH 1; Temp: 25 ° C. | (1) ACD |
| Kelarutan massal | 0,062 g/l | pH 2; Temp: 25 ° C. | (1) ACD |
| Kelarutan massal | 0,062 g/l | pH 3; Temp: 25 ° C. | (1) ACD |
| Kelarutan massal | 0,062 g/l | pH 4; Temp: 25 ° C. | (1) ACD |
| Kelarutan massal | 0,062 g/l | pH 5; Temp: 25 ° C. | (1) ACD |
| Kelarutan massal | 0,062 g/l | pH 6; Temp: 25 ° C. | (1) ACD |
| Kelarutan massal | 0,062 g/l | pH 7; Temp: 25 ° C. | (1) ACD |
| Kelarutan massal | 0,062 g/l | pH 8; Temp: 25 ° C. | (1) ACD |
| Kelarutan massal | 0,062 g/l | pH 9; Temp: 25 ° C. | (1) ACD |
| Kelarutan massal | 0,062 g/l | pH 10; Temp: 25 ° C. | (1) ACD |
| Kelarutan massal | 0,062 g/l | PH AIR TERBACA 6.99; Temp: 25 ° C. | (1) ACD |
| Kelarutan intrinsik molar | 1,7 x 10-4 mol/L | Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 1,7 x 10-4 mol/L | pH 1; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 1,7 x 10-4 mol/L | pH 2; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 1,7 x 10-4 mol/L | pH 3; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 1,7 x 10-4 mol/L | pH 4; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 1,7 x 10-4 mol/L | pH 5; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 1,7 x 10-4 mol/L | pH 6; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 1,7 x 10-4 mol/L | pH 7; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 1,7 x 10-4 mol/L | pH 8; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 1,7 x 10-4 mol/L | pH 9; Temp: 25 ° C. | (1) ACD |
| Milik | Nilai | Kondisi | Sumber |
| Kelarutan molar | 1,7 x 10-4 mol/L | pH 10; Temp: 25 ° C. | (1) ACD |
| Kelarutan molar | 1,7 x 10-4 mol/L | PH AIR TERBACA 6.99; Temp: 25 ° C. | (1) ACD |
| Berat molekul | 365.46 | ||
| PKA | 11,82 ± 0,46 | Sebagian besar suhu asam: 25 ° C | (1) ACD |
| PKA | -1,56 ± 0,70 | Paling Basa Temp: 25 ° C | (1) ACD |
| Tekanan uap | 5.56 x 10-11 Torr | Temp: 25 ° C. | (1) ACD |
(1) Dihitung menggunakan perangkat lunak pengembangan kimia canggih (ACD/LABS) V11.02 (© 1994-2023 ACD/LABS)
Kepadatan
| Milik | Nilai | Kondisi | Sumber |
| Kepadatan | 1.091 ± 0,06 g/cm3 | Temp: 20 ° C; Tekan: 760 Torr | (1) ACD |
| Volume molar | 334.7 ± 3,0 cm3/mol | Temp: 20 ° C; Tekan: 760 Torr | (1) ACD |
(1) Dihitung menggunakan perangkat lunak pengembangan kimia canggih (ACD/LABS) V11.02 (© 1994-2023 ACD/LABS)
Lipinski
| Milik | Nilai | Kondisi | Sumber |
| Ikatan yang dapat diputar secara bebas | 12 | (1) ACD | |
| H akseptor | 6 | (1) ACD | |
| H donor | 2 | (1) ACD | |
| H donor/jumlah akseptor | 8 | (1) ACD | |
| logp | 3.974 ± 0,543 | Temp: 25 ° C. | (1) ACD |
| Berat molekul | 365.46 |
(1) Dihitung menggunakan perangkat lunak pengembangan kimia canggih (ACD/LABS) V11.02 (© 1994-2023 ACD/LABS)
Terkait struktur
| Milik | Nilai | Kondisi | Sumber |
| Area Permukaan Kutub | 84.9 A2 | (1) ACD | |
(1) Dihitung menggunakan perangkat lunak pengembangan kimia canggih (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 ± 3,0 kJ/mol | Tekan: 760 Torr | (1) ACD |
| Titik nyala | 258.6 ± 30.1 ° C. | (1) ACD |
(1) Dihitung menggunakan perangkat lunak pengembangan kimia canggih (ACD/LABS) V11.02 (© 1994-2023 ACD/LABS)
Spektrum tersedia
1H nmr
13C NMR
| Kode | Pernyataan Bahaya | Sumber |
| H301 | Beracun jika ditelan | Klasifikasi & Pelabelan Klasifikasi Kimia Eropa - Klasifikasi dan Pelabelan yang Diberitahu - Pemberitahuan Paling Umum, Badan Kimia Eropa (ECHA) Klasifikasi & Pelabelan Inventarisasi - Klasifikasi dan Pelabelan yang Diberitahu - Pemberitahuan Paling Serius |
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