C20h31no5 heptanoic acid, 3- Hydroxy-5-methyl-4 - [[(((((((((((((((1,1-(3r- (3r (3r *, 5s * H301
| KEY PELIKSYON PROPERTIES | Bili | Kahimtang |
| Gibug-aton sa molekula | 365.46 | - |
| Boiling Point (Gitagna) | 504.1 ± 50.0 ° C | Press: 760 Torr |
| Densidad (gitagna) | 1.091 ± 0.06 g / cm3 | Temp: 20 ° C; Press: 760 Torr |
| PKA (gitagna) | 11.82 ± 0.46 | Kadaghanan sa acidic temps: 25 ° C |
Canonical Smiles O = C (Occ = 1C = CC = CC1) NC (C (C) CC
Isomeric smile [c @ h] ([c @@ h] (cc (o c) (cc = cc = cc) (cc = cc) (cc)
Inchi
Inchi = 1s / C20H31NO5 / C1-6-14 (2) 18 (23) 12-17-8-19-7-10-8-10-7-10-8-19-7-11-15 / H7-11-10-7-11-15 H3, (H, 21,24) / T14-, 16 +, 18- / M0 / S1
Yawe sa inchi
Aztsbawjroliq-lescradosa-n
| Mga kabtangan nga magamit |
| Biyikolohiya |
| Kimikal |
| Density |
| Lipinski |
| May kalabutan sa istruktura |
| Sa teserminal |
Biyikolohiya
| Kabtangan | Bili | Kahimtang | Tinubdan |
| Factor sa Bioconcentration | 616 | Ph 1; Tats: 25 ° C | (1) ACD |
| Factor sa Bioconcentration | 617 | Ph 2; Tats: 25 ° C | (1) ACD |
| Factor sa Bioconcentration | 617 | Ph 3; Tats: 25 ° C | (1) ACD |
| Factor sa Bioconcentration | 617 | Ph 4; Tats: 25 ° C | (1) ACD |
| Factor sa Bioconcentration | 617 | Ph 5; Tats: 25 ° C | (1) ACD |
| Factor sa Bioconcentration | 617 | Ph 6; Tats: 25 ° C | (1) ACD |
| Factor sa Bioconcentration | 617 | Ph 7; Tats: 25 ° C | (1) ACD |
| Factor sa Bioconcentration | 617 | Ph 8; Tats: 25 ° C | (1) ACD |
| Factor sa Bioconcentration | 616 | Ph 9; Tats: 25 ° C | (1) ACD |
| Factor sa Bioconcentration | 604 | Ph 10; Tats: 25 ° C | (1) ACD |
(1) gikalkulo gamit ang advanced nga pag-uswag sa chemistry (ACD / Labs) software v11.02 (© 1994-2023 ACD / Labs) ACD
Kimikal
| Kabtangan | Bili | Kahimtang | Tinubdan |
| Lang | 3450 | Ph 1; Tats: 25 ° C | (1) ACD |
| Lang | 3460 | Ph 2; Tats: 25 ° C | (1) ACD |
| Lang | 3460 | Ph 3; Tats: 25 ° C | (1) ACD |
| Lang | 3460 | Ph 4; Tats: 25 ° C | (1) ACD |
| Lang | 3460 | Ph 5; Tats: 25 ° C | (1) ACD |
| Lang | 3460 | Ph 6; Tats: 25 ° C | (1) ACD |
| Lang | 3460 | Ph 7; Tats: 25 ° C | (1) ACD |
| Lang | 3460 | Ph 8; Tats: 25 ° C | (1) ACD |
| Lang | 3450 | Ph 9; Tats: 25 ° C | (1) ACD |
| Lang | 3390 | Ph 10; Tats: 25 ° C | (1) ACD |
| troso | 3.97 | Ph 1; Tats: 25 ° C | (1) ACD |
| Kabtangan | Bili | Kahimtang | Tinubdan |
| troso | 3.97 | Ph 2; Tats: 25 ° C | (1) ACD |
| troso | 3.97 | Ph 3; Tats: 25 ° C | (1) ACD |
| troso | 3.97 | Ph 4; Tats: 25 ° C | (1) ACD |
| troso | 3.97 | Ph 5; Tats: 25 ° C | (1) ACD |
| troso | 3.97 | Ph 6; Tats: 25 ° C | (1) ACD |
| troso | 3.97 | Ph 7; Tats: 25 ° C | (1) ACD |
| troso | 3.97 | Ph 8; Tats: 25 ° C | (1) ACD |
| troso | 3.97 | Ph 9; Tats: 25 ° C | (1) ACD |
| troso | 3.96 | Ph 10; Tats: 25 ° C | (1) ACD |
| logP | 3.974 ± 0.543 | Tats: 25 ° C | (1) ACD |
| Mass Intrinsic Solubility | 0.062 g / l | Tats: 25 ° C | (1) ACD |
| Mass Solubility | 0.062 g / l | Ph 1; Tats: 25 ° C | (1) ACD |
| Mass Solubility | 0.062 g / l | Ph 2; Tats: 25 ° C | (1) ACD |
| Mass Solubility | 0.062 g / l | Ph 3; Tats: 25 ° C | (1) ACD |
| Mass Solubility | 0.062 g / l | Ph 4; Tats: 25 ° C | (1) ACD |
| Mass Solubility | 0.062 g / l | Ph 5; Tats: 25 ° C | (1) ACD |
| Mass Solubility | 0.062 g / l | Ph 6; Tats: 25 ° C | (1) ACD |
| Mass Solubility | 0.062 g / l | Ph 7; Tats: 25 ° C | (1) ACD |
| Mass Solubility | 0.062 g / l | Ph 8; Tats: 25 ° C | (1) ACD |
| Mass Solubility | 0.062 g / l | Ph 9; Tats: 25 ° C | (1) ACD |
| Mass Solubility | 0.062 g / l | Ph 10; Tats: 25 ° C | (1) ACD |
| Mass Solubility | 0.062 g / l | Wala'y pulos nga tubig Ph 6.99; Tats: 25 ° C | (1) ACD |
| Molar intrinsic solubility | 1.7 x 10-4 MOL / L | Tats: 25 ° C | (1) ACD |
| Molar Solubility | 1.7 x 10-4 MOL / L | Ph 1; Tats: 25 ° C | (1) ACD |
| Molar Solubility | 1.7 x 10-4 MOL / L | Ph 2; Tats: 25 ° C | (1) ACD |
| Molar Solubility | 1.7 x 10-4 MOL / L | Ph 3; Tats: 25 ° C | (1) ACD |
| Molar Solubility | 1.7 x 10-4 MOL / L | Ph 4; Tats: 25 ° C | (1) ACD |
| Molar Solubility | 1.7 x 10-4 MOL / L | Ph 5; Tats: 25 ° C | (1) ACD |
| Molar Solubility | 1.7 x 10-4 MOL / L | Ph 6; Tats: 25 ° C | (1) ACD |
| Molar Solubility | 1.7 x 10-4 MOL / L | Ph 7; Tats: 25 ° C | (1) ACD |
| Molar Solubility | 1.7 x 10-4 MOL / L | Ph 8; Tats: 25 ° C | (1) ACD |
| Molar Solubility | 1.7 x 10-4 MOL / L | Ph 9; Tats: 25 ° C | (1) ACD |
| Kabtangan | Bili | Kahimtang | Tinubdan |
| Molar Solubility | 1.7 x 10-4 MOL / L | Ph 10; Tats: 25 ° C | (1) ACD |
| Molar Solubility | 1.7 x 10-4 MOL / L | Wala'y pulos nga tubig Ph 6.99; Tats: 25 ° C | (1) ACD |
| Gibug-aton sa molekula | 365.46 | ||
| pka | 11.82 ± 0.46 | Kadaghanan sa acidic temps: 25 ° C | (1) ACD |
| pka | -1.56 ± 0.70 | Kadaghanan sa sukaranan nga temps: 25 ° C | (1) ACD |
| Purni sa Vapor | 5.56 x 10-11 Torr | Tats: 25 ° C | (1) ACD |
(1) gikalkulo gamit ang advanced nga pag-uswag sa chemistry (ACD / Labs) software v11.02 (© 1994-2023 ACD / Labs) ACD
Density
| Kabtangan | Bili | Kahimtang | Tinubdan |
| Density | 1.091 ± 0.06 g / cm3 | Temp: 20 ° C; Press: 760 Torr | (1) ACD |
| Molar nga gidaghanon | 334.7 ± 3.0 cm3 / Mol | Temp: 20 ° C; Press: 760 Torr | (1) ACD |
(1) gikalkulo gamit ang advanced nga pag-uswag sa chemistry (ACD / Labs) software v11.02 (© 1994-2023 ACD / Labs) ACD
Lipinski
| Kabtangan | Bili | Kahimtang | Tinubdan |
| Gawasnon nga rotatable nga bugkos | 12 | (1) ACD | |
| H Pagdawat | 6 | (1) ACD | |
| H donor | 2 | (1) ACD | |
| H Donor / Pagdawat Sum | 8 | (1) ACD | |
| logP | 3.974 ± 0.543 | Tats: 25 ° C | (1) ACD |
| Gibug-aton sa molekula | 365.46 |
(1) gikalkulo gamit ang advanced nga pag-uswag sa chemistry (ACD / Labs) software v11.02 (© 1994-2023 ACD / Labs) ACD
May kalabutan sa istruktura
| Kabtangan | Bili | Kahimtang | Tinubdan |
| Dapit sa Polar sa Polar | 84.9 A2 | (1) ACD | |
(1) gikalkulo gamit ang advanced nga pag-uswag sa chemistry (ACD / Labs) software v11.02 (© 1994-2023 ACD / Labs) ACD
Sa teserminal
| Kabtangan | Bili | Kahimtang | Tinubdan |
| Point Point | 504.1 ± 50.0 ° C | Press: 760 Torr | (1) ACD |
| ANTHALPY SA VAPORIZATION | 81.44 ± 3.0 KJ / MOL | Press: 760 Torr | (1) ACD |
| Point Point | 258.6 ± 30.1 ° C | (1) ACD |
(1) gikalkulo gamit ang advanced nga pag-uswag sa chemistry (ACD / Labs) software v11.02 (© 1994-2023 ACD / Labs) ACD
Magamit ang Spectra
1h nmr
13C NMR
| Kodigo | Pahayag sa peligro | Tinubdan |
| H301 | Makahilo kung gilamoy | European Chemical Agency (ECHA) Inslishification & Gipahibalo nga Klasipikasyon sa Klasipikasyon sa Europa - Gipahibalo nga Klasipikasyon ug Kinaandan nga Mga Pahibalo sa Churching Alpication |
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