C20H31NO5 Acide ya Heptanoic, 3- hydroxy-5-methyl-4 - [[ H301
| Ibyingenzi Byumubiri | Agaciro | Imiterere |
| Uburemere bwa molekile | 365.46 | - |
| Ingingo yo guteka (Biteganijwe) | 504.1 ± 50.0 ° C. | Kanda: 760 Torr |
| Ubucucike (Biteganijwe) | 1.091 ± 0.06 g / cm3 | Ubushyuhe: 20 ° C; Kanda: 760 Torr |
| pKa (Byahanuwe) | 11.82 ± 0.46 | Ubushyuhe bwinshi bwa Acide: 25 ° C. |
Urwenya rwa Canonical O = C (OCC = 1C = CC = CC1) NC (C (O) CC (= O) OC (C) (C) C) C (C) CC
SMILES Isomeric [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
InChI Urufunguzo
AZTSBAWJROLRIQ-LESCRADOSA-N
| Ibyiza birahari |
| Ibinyabuzima |
| Imiti |
| Ubucucike |
| Lipinski |
| Imiterere ijyanye |
| Ubushyuhe |
Ibinyabuzima
| Umutungo | Agaciro | Imiterere | Inkomoko |
| Ikintu cya Bioconcentration | 616 | pH 1; Ubushyuhe: 25 ° C. | (1) ACD |
| Ikintu cya Bioconcentration | 617 | pH 2; Ubushyuhe: 25 ° C. | (1) ACD |
| Ikintu cya Bioconcentration | 617 | pH 3; Ubushyuhe: 25 ° C. | (1) ACD |
| Ikintu cya Bioconcentration | 617 | pH 4; Ubushyuhe: 25 ° C. | (1) ACD |
| Ikintu cya Bioconcentration | 617 | pH 5; Ubushyuhe: 25 ° C. | (1) ACD |
| Ikintu cya Bioconcentration | 617 | pH 6; Ubushyuhe: 25 ° C. | (1) ACD |
| Ikintu cya Bioconcentration | 617 | pH 7; Ubushyuhe: 25 ° C. | (1) ACD |
| Ikintu cya Bioconcentration | 617 | pH 8; Ubushyuhe: 25 ° C. | (1) ACD |
| Ikintu cya Bioconcentration | 616 | pH 9; Ubushyuhe: 25 ° C. | (1) ACD |
| Ikintu cya Bioconcentration | 604 | pH 10; Ubushyuhe: 25 ° C. | (1) ACD |
.
Imiti
| Umutungo | Agaciro | Imiterere | Inkomoko |
| Koc | 3450 | pH 1; Ubushyuhe: 25 ° C. | (1) ACD |
| Koc | 3460 | pH 2; Ubushyuhe: 25 ° C. | (1) ACD |
| Koc | 3460 | pH 3; Ubushyuhe: 25 ° C. | (1) ACD |
| Koc | 3460 | pH 4; Ubushyuhe: 25 ° C. | (1) ACD |
| Koc | 3460 | pH 5; Ubushyuhe: 25 ° C. | (1) ACD |
| Koc | 3460 | pH 6; Ubushyuhe: 25 ° C. | (1) ACD |
| Koc | 3460 | pH 7; Ubushyuhe: 25 ° C. | (1) ACD |
| Koc | 3460 | pH 8; Ubushyuhe: 25 ° C. | (1) ACD |
| Koc | 3450 | pH 9; Ubushyuhe: 25 ° C. | (1) ACD |
| Koc | 3390 | pH 10; Ubushyuhe: 25 ° C. | (1) ACD |
| logD | 3.97 | pH 1; Ubushyuhe: 25 ° C. | (1) ACD |
| Umutungo | Agaciro | Imiterere | Inkomoko |
| logD | 3.97 | pH 2; Ubushyuhe: 25 ° C. | (1) ACD |
| logD | 3.97 | pH 3; Ubushyuhe: 25 ° C. | (1) ACD |
| logD | 3.97 | pH 4; Ubushyuhe: 25 ° C. | (1) ACD |
| logD | 3.97 | pH 5; Ubushyuhe: 25 ° C. | (1) ACD |
| logD | 3.97 | pH 6; Ubushyuhe: 25 ° C. | (1) ACD |
| logD | 3.97 | pH 7; Ubushyuhe: 25 ° C. | (1) ACD |
| logD | 3.97 | pH 8; Ubushyuhe: 25 ° C. | (1) ACD |
| logD | 3.97 | pH 9; Ubushyuhe: 25 ° C. | (1) ACD |
| logD | 3.96 | pH 10; Ubushyuhe: 25 ° C. | (1) ACD |
| logP | 3.974 ± 0.543 | Ubushyuhe: 25 ° C. | (1) ACD |
| Mass Massins Solubility | 0.062 g / L. | Ubushyuhe: 25 ° C. | (1) ACD |
| Gukemura ibibazo | 0.062 g / L. | pH 1; Ubushyuhe: 25 ° C. | (1) ACD |
| Gukemura ibibazo | 0.062 g / L. | pH 2; Ubushyuhe: 25 ° C. | (1) ACD |
| Gukemura ibibazo | 0.062 g / L. | pH 3; Ubushyuhe: 25 ° C. | (1) ACD |
| Gukemura ibibazo | 0.062 g / L. | pH 4; Ubushyuhe: 25 ° C. | (1) ACD |
| Gukemura ibibazo | 0.062 g / L. | pH 5; Ubushyuhe: 25 ° C. | (1) ACD |
| Gukemura ibibazo | 0.062 g / L. | pH 6; Ubushyuhe: 25 ° C. | (1) ACD |
| Gukemura ibibazo | 0.062 g / L. | pH 7; Ubushyuhe: 25 ° C. | (1) ACD |
| Gukemura ibibazo | 0.062 g / L. | pH 8; Ubushyuhe: 25 ° C. | (1) ACD |
| Gukemura ibibazo | 0.062 g / L. | pH 9; Ubushyuhe: 25 ° C. | (1) ACD |
| Gukemura ibibazo | 0.062 g / L. | pH 10; Ubushyuhe: 25 ° C. | (1) ACD |
| Gukemura ibibazo | 0.062 g / L. | Amazi adafite amazi pH 6.99; Ubushyuhe: 25 ° C. | (1) ACD |
| Molar Intrinsic Solubility | 1.7 x 10-4 mol / L. | Ubushyuhe: 25 ° C. | (1) ACD |
| Amashanyarazi | 1.7 x 10-4 mol / L. | pH 1; Ubushyuhe: 25 ° C. | (1) ACD |
| Amashanyarazi | 1.7 x 10-4 mol / L. | pH 2; Ubushyuhe: 25 ° C. | (1) ACD |
| Amashanyarazi | 1.7 x 10-4 mol / L. | pH 3; Ubushyuhe: 25 ° C. | (1) ACD |
| Amashanyarazi | 1.7 x 10-4 mol / L. | pH 4; Ubushyuhe: 25 ° C. | (1) ACD |
| Amashanyarazi | 1.7 x 10-4 mol / L. | pH 5; Ubushyuhe: 25 ° C. | (1) ACD |
| Amashanyarazi | 1.7 x 10-4 mol / L. | pH 6; Ubushyuhe: 25 ° C. | (1) ACD |
| Amashanyarazi | 1.7 x 10-4 mol / L. | pH 7; Ubushyuhe: 25 ° C. | (1) ACD |
| Amashanyarazi | 1.7 x 10-4 mol / L. | pH 8; Ubushyuhe: 25 ° C. | (1) ACD |
| Amashanyarazi | 1.7 x 10-4 mol / L. | pH 9; Ubushyuhe: 25 ° C. | (1) ACD |
| Umutungo | Agaciro | Imiterere | Inkomoko |
| Amashanyarazi | 1.7 x 10-4 mol / L. | pH 10; Ubushyuhe: 25 ° C. | (1) ACD |
| Amashanyarazi | 1.7 x 10-4 mol / L. | Amazi adafite amazi pH 6.99; Ubushyuhe: 25 ° C. | (1) ACD |
| Uburemere bwa molekile | 365.46 | ||
| pKa | 11.82 ± 0.46 | Ubushyuhe bwinshi bwa Acide: 25 ° C. | (1) ACD |
| pKa | -1.56 ± 0.70 | Ubushyuhe bwibanze: 25 ° C. | (1) ACD |
| Umuvuduko w'umwuka | 5.56 x 10-11 Torr | Ubushyuhe: 25 ° C. | (1) ACD |
.
Ubucucike
| Umutungo | Agaciro | Imiterere | Inkomoko |
| Ubucucike | 1.091 ± 0.06 g / cm3 | Ubushyuhe: 20 ° C; Kanda: 760 Torr | (1) ACD |
| Umubumbe wa Molar | 334.7 ± 3.0 cm3 / mol | Ubushyuhe: 20 ° C; Kanda: 760 Torr | (1) ACD |
.
Lipinski
| Umutungo | Agaciro | Imiterere | Inkomoko |
| Impapuro zishobora guhinduka | 12 | (1) ACD | |
| H Abakira | 6 | (1) ACD | |
| H Abaterankunga | 2 | (1) ACD | |
| H Abaterankunga / Abemera Sum | 8 | (1) ACD | |
| logP | 3.974 ± 0.543 | Ubushyuhe: 25 ° C. | (1) ACD |
| Uburemere bwa molekile | 365.46 |
.
Imiterere ijyanye
| Umutungo | Agaciro | Imiterere | Inkomoko |
| Ubuso bwa polarike | 84.9 A2 | (1) ACD | |
.
Ubushyuhe
| Umutungo | Agaciro | Imiterere | Inkomoko |
| Ingingo | 504.1 ± 50.0 ° C. | Kanda: 760 Torr | (1) ACD |
| Umwuka wo guhumeka | 81.44 ± 3.0 kJ / mol | Kanda: 760 Torr | (1) ACD |
| Flash point | 258.6 ± 30.1 ° C. | (1) ACD |
.
Spectra irahari
1H NMR
13C NMR
| Kode | Amagambo ya Hazard | Inkomoko |
| H301 | Uburozi niba bumize | Ikigo cy’uburayi gishinzwe imiti (ECHA) Itondekanya & Ibarura ryamenyeshejwe - Kumenyeshwa ibyiciro no kumenyekanisha - kumenyeshwa cyane, Ikigo cy’Uburayi gishinzwe imiti (ECHA) Ibyiciro & Ibirango - Kumenyekanisha ibyiciro no gushyiramo ikimenyetso - kumenyesha bikomeye |
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