![C20H31NO5 Heptanoic acid, 3- hydroxy-5-methyl-4-[[(phenylmethoxy)carbonyl] amino]-, 1,1-dimethylethyl ester, [3R-(3R*,4S*,5S*)]- (9CI) H301](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C20H31NO5 Heptanoic acid, 3- hydroxy-5-methyl-4-[[(phenylmethoxy)carbonyl] amino]-, 1,1-dimethylethyl ester, [3R-(3R*,4S*,5S*)]- (9CI) H301 Kiʻi Manaʻo](https://cdn.globalso.com/nvchem/C20H31NO5-Heptanoic-acid.jpg)
C20H31NO5 Heptanoic acid, 3- hydroxy-5-methyl-4-[[(phenylmethoxy)carbonyl] amino]-, 1,1-dimethylethyl ester, [3R-(3R*,4S*,5S*)]- (9CI) H301
| Na Waiwai Kino Nui | Waiwai | Kūlana |
| Kaumaha Molekala | 365.46 | - |
| Lae paila (Wanamua) | 504.1±50.0 °C | Paʻi: 760 Torr |
| ʻAiʻa (Wanamua) | 1.091±0.06 g/cm3 | Ka mahana: 20 °C; Paʻi: 760 Torr |
| pKa (Wanamua) | 11.82±0.46 | ʻO ka Mahaʻawaʻawa loa: 25 °C |
Canonical SMILES O=C(OCC=1C=CC=CC1)NC(C(O)CC(=O)OC(C)(C)C)C(C)CC
NĀ ʻISOMER 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
InChI Ki
AZTSBAWJROLRIQ-LESCRADOSA-N
| Loaʻa nā waiwai |
| olaola |
| Kemika |
| ʻO ka mānoanoa |
| Lipinski |
| Hoʻonohonoho pili |
| Māmā |
olaola
| Waiwai | Waiwai | Kūlana | Puna |
| ʻO ke kumu bioconcentration | 616 | pH 1; Mahana: 25 °C | (1) ACD |
| ʻO ke kumu bioconcentration | 617 | pH 2; Mahana: 25 °C | (1) ACD |
| ʻO ke kumu bioconcentration | 617 | pH 3; Mahana: 25 °C | (1) ACD |
| ʻO ke kumu bioconcentration | 617 | pH 4; Mahana: 25 °C | (1) ACD |
| ʻO ke kumu bioconcentration | 617 | pH 5; Mahana: 25 °C | (1) ACD |
| ʻO ke kumu bioconcentration | 617 | pH 6; Mahana: 25 °C | (1) ACD |
| ʻO ke kumu bioconcentration | 617 | pH 7; Mahana: 25 °C | (1) ACD |
| ʻO ke kumu bioconcentration | 617 | pH 8; Mahana: 25 °C | (1) ACD |
| ʻO ke kumu bioconcentration | 616 | pH 9; Mahana: 25 °C | (1) ACD |
| ʻO ke kumu bioconcentration | 604 | pH 10; Mahana: 25 °C | (1) ACD |
(1) Ua helu ʻia me ka hoʻohana ʻana i ka Polokalamu Hoʻomohala Kemika Kiʻekiʻe (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Kemika
| Waiwai | Waiwai | Kūlana | Puna |
| Koc | 3450 | pH 1; Mahana: 25 °C | (1) ACD |
| Koc | 3460 | pH 2; Mahana: 25 °C | (1) ACD |
| Koc | 3460 | pH 3; Mahana: 25 °C | (1) ACD |
| Koc | 3460 | pH 4; Mahana: 25 °C | (1) ACD |
| Koc | 3460 | pH 5; Mahana: 25 °C | (1) ACD |
| Koc | 3460 | pH 6; Mahana: 25 °C | (1) ACD |
| Koc | 3460 | pH 7; Mahana: 25 °C | (1) ACD |
| Koc | 3460 | pH 8; Mahana: 25 °C | (1) ACD |
| Koc | 3450 | pH 9; Mahana: 25 °C | (1) ACD |
| Koc | 3390 | pH 10; Mahana: 25 °C | (1) ACD |
| logD | 3.97 | pH 1; Mahana: 25 °C | (1) ACD |
| Waiwai | Waiwai | Kūlana | Puna |
| logD | 3.97 | pH 2; Mahana: 25 °C | (1) ACD |
| logD | 3.97 | pH 3; Mahana: 25 °C | (1) ACD |
| logD | 3.97 | pH 4; Mahana: 25 °C | (1) ACD |
| logD | 3.97 | pH 5; Mahana: 25 °C | (1) ACD |
| logD | 3.97 | pH 6; Mahana: 25 °C | (1) ACD |
| logD | 3.97 | pH 7; Mahana: 25 °C | (1) ACD |
| logD | 3.97 | pH 8; Mahana: 25 °C | (1) ACD |
| logD | 3.97 | pH 9; Mahana: 25 °C | (1) ACD |
| logD | 3.96 | pH 10; Mahana: 25 °C | (1) ACD |
| logP | 3.974±0.543 | Mahana: 25 °C | (1) ACD |
| Hoʻoheheʻe i loko o ka nui | 0.062 g/L | Mahana: 25 °C | (1) ACD |
| Ka hoʻoheheʻe nui | 0.062 g/L | pH 1; Mahana: 25 °C | (1) ACD |
| Ka hoʻoheheʻe nui | 0.062 g/L | pH 2; Mahana: 25 °C | (1) ACD |
| Ka hoʻoheheʻe nui | 0.062 g/L | pH 3; Mahana: 25 °C | (1) ACD |
| Ka hoʻoheheʻe nui | 0.062 g/L | pH 4; Mahana: 25 °C | (1) ACD |
| Ka hoʻoheheʻe nui | 0.062 g/L | pH 5; Mahana: 25 °C | (1) ACD |
| Ka hoʻoheheʻe nui | 0.062 g/L | pH 6; Mahana: 25 °C | (1) ACD |
| Ka hoʻoheheʻe nui | 0.062 g/L | pH 7; Mahana: 25 °C | (1) ACD |
| Ka hoʻoheheʻe nui | 0.062 g/L | pH 8; Mahana: 25 °C | (1) ACD |
| Ka hoʻoheheʻe nui | 0.062 g/L | pH 9; Mahana: 25 °C | (1) ACD |
| Ka hoʻoheheʻe nui | 0.062 g/L | pH 10; Mahana: 25 °C | (1) ACD |
| Ka hoʻoheheʻe nui | 0.062 g/L | Wai hoʻopaʻa ʻole pH 6.99; Mahana: 25 °C | (1) ACD |
| Molar Intrinsic Solubility | 1.7 x 10-4 mol/L | Mahana: 25 °C | (1) ACD |
| Molar Solubility | 1.7 x 10-4 mol/L | pH 1; Mahana: 25 °C | (1) ACD |
| Molar Solubility | 1.7 x 10-4 mol/L | pH 2; Mahana: 25 °C | (1) ACD |
| Molar Solubility | 1.7 x 10-4 mol/L | pH 3; Mahana: 25 °C | (1) ACD |
| Molar Solubility | 1.7 x 10-4 mol/L | pH 4; Mahana: 25 °C | (1) ACD |
| Molar Solubility | 1.7 x 10-4 mol/L | pH 5; Mahana: 25 °C | (1) ACD |
| Molar Solubility | 1.7 x 10-4 mol/L | pH 6; Mahana: 25 °C | (1) ACD |
| Molar Solubility | 1.7 x 10-4 mol/L | pH 7; Mahana: 25 °C | (1) ACD |
| Molar Solubility | 1.7 x 10-4 mol/L | pH 8; Mahana: 25 °C | (1) ACD |
| Molar Solubility | 1.7 x 10-4 mol/L | pH 9; Mahana: 25 °C | (1) ACD |
| Waiwai | Waiwai | Kūlana | Puna |
| Molar Solubility | 1.7 x 10-4 mol/L | pH 10; Mahana: 25 °C | (1) ACD |
| Molar Solubility | 1.7 x 10-4 mol/L | Wai hoʻopaʻa ʻole pH 6.99; Mahana: 25 °C | (1) ACD |
| Kaumaha Molekala | 365.46 | ||
| pKa | 11.82±0.46 | ʻO ka Mahaʻawaʻawa loa: 25 °C | (1) ACD |
| pKa | -1.56±0.70 | ʻO ka mahana kumu loa: 25 °C | (1) ACD |
| ʻO ke kaomi mahu | 5.56 x 10-11 Torr | Mahana: 25 °C | (1) ACD |
(1) Ua helu ʻia me ka hoʻohana ʻana i ka Polokalamu Hoʻomohala Kemika Kiʻekiʻe (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
ʻO ka mānoanoa
| Waiwai | Waiwai | Kūlana | Puna |
| ʻO ka mānoanoa | 1.091±0.06 g/cm3 | Ka mahana: 20 °C; Paʻi: 760 Torr | (1) ACD |
| Mola Volume | 334.7±3.0 knm3/mol | Ka mahana: 20 °C; Paʻi: 760 Torr | (1) ACD |
(1) Ua helu ʻia me ka hoʻohana ʻana i ka Polokalamu Hoʻomohala Kemika Kiʻekiʻe (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Waiwai | Waiwai | Kūlana | Puna |
| Nā Paʻa Hoʻololi Kūʻokoʻa | 12 | (1) ACD | |
| H Ka poe e ae | 6 | (1) ACD | |
| H Kokua | 2 | (1) ACD | |
| H Hāʻawi/Acceptor Sum | 8 | (1) ACD | |
| logP | 3.974±0.543 | Mahana: 25 °C | (1) ACD |
| Kaumaha Molekala | 365.46 |
(1) Ua helu ʻia me ka hoʻohana ʻana i ka Polokalamu Hoʻomohala Kemika Kiʻekiʻe (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Hoʻonohonoho pili
| Waiwai | Waiwai | Kūlana | Puna |
| Wahi Polar | 84.9 A2 | (1) ACD | |
(1) Ua helu ʻia me ka hoʻohana ʻana i ka Polokalamu Hoʻomohala Kemika Kiʻekiʻe (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Māmā
| Waiwai | Waiwai | Kūlana | Puna |
| Lae paila | 504.1±50.0 °C | Paʻi: 760 Torr | (1) ACD |
| Enthalpy of Vaporization | 81.44±3.0 kJ/mol | Paʻi: 760 Torr | (1) ACD |
| Lae Flash | 258.6±30.1 °C | (1) ACD |
(1) Ua helu ʻia me ka hoʻohana ʻana i ka Polokalamu Hoʻomohala Kemika Kiʻekiʻe (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Loaʻa ka Spectra
1H NMR
13C NMR
| Code | ʻŌlelo Hazard | Puna |
| H301 | Hiki ke ale ʻia | European Chemical Agency (ECHA) Classification & Labelling Inventory - Hoʻomaopopo ʻia a me ka hoʻopaʻa inoa ʻana - nā hoʻolaha maʻamau, European Chemical Agency (ECHA) Classification & Labelling Inventory - Hoʻomaopopo ʻia a me ka hoʻopaʻa inoa ʻana - nā hoʻolaha koʻikoʻi. |
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