Structure of Dodecane
CAS No.: 112-40-3
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| CAS No. : | 112-40-3 |
| Formula : | C12H26 |
| M.W : | 170.33 |
| SMILES Code : | CCCCCCCCCCCC |
| English Name : | Dodecane |
| MDL No. : | MFCD00008969 |
| InChI Key : | SNRUBQQJIBEYMU-UHFFFAOYSA-N |
| Pubchem ID : | 8182 |
| Num. heavy atoms | 12 |
| Num. arom. heavy atoms | 0 |
| Fraction Csp3 | 1.0 |
| Num. rotatable bonds | 9 |
| Num. H-bond acceptors | 0.0 |
| Num. H-bond donors | 0.0 |
| Molar Refractivity | 59.8 |
| TPSA ? Topological Polar Surface Area: Calculated from |
0.0 Ų |
| Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
3.82 |
| Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
6.1 |
| Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
4.93 |
| Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
5.4 |
| Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
4.44 |
| Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
4.94 |
| Log S (ESOL):? ESOL: Topological method implemented from |
-4.15 |
| Solubility | 0.0122 mg/ml ; 0.0000716 mol/l |
| Class? Solubility class: Log S scale |
Moderately soluble |
| Log S (Ali)? Ali: Topological method implemented from |
-5.88 |
| Solubility | 0.000224 mg/ml ; 0.00000131 mol/l |
| Class? Solubility class: Log S scale |
Moderately soluble |
| Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-4.7 |
| Solubility | 0.00343 mg/ml ; 0.0000201 mol/l |
| Class? Solubility class: Log S scale |
Moderately soluble |
| GI absorption? Gatrointestinal absorption: according to the white of the BOILED-Egg |
Low |
| BBB permeant? BBB permeation: according to the yolk of the BOILED-Egg |
No |
| P-gp substrate? P-glycoprotein substrate: SVM model built on 1033 molecules (training set) |
No |
| CYP1A2 inhibitor? Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) |
Yes |
| CYP2C19 inhibitor? Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) |
No |
| CYP2C9 inhibitor? Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) |
No |
| CYP2D6 inhibitor? Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set) |
No |
| CYP3A4 inhibitor? Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set) |
No |
| Log Kp (skin permeation)? Skin permeation: QSPR model implemented from |
-3.01 cm/s |
| Lipinski? Lipinski (Pfizer) filter: implemented from |
1.0 |
| Ghose? Ghose filter: implemented from |
None |
| Veber? Veber (GSK) filter: implemented from |
0.0 |
| Egan? Egan (Pharmacia) filter: implemented from |
0.0 |
| Muegge? Muegge (Bayer) filter: implemented from |
3.0 |
| Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat |
0.55 |
| PAINS? Pan Assay Interference Structures: implemented from |
0.0 alert |
| Brenk? Structural Alert: implemented from |
0.0 alert: heavy_metal |
| Leadlikeness? Leadlikeness: implemented from |
No; 1 violation:MW<3.0 |
| Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) |
1.83 |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

| Yield | Reaction Conditions | Operation in experiment |
|---|---|---|
| 50 % Chromat. | With sodium tetrahydroborate; cobalt(II) chloride In tetrahydrofuran; methanol at 0℃; for 0.25h; | |
| With hydrogenchloride; iron; cadmium(II) chloride In water for 0.0333333h; Heating; |
| Yield | Reaction Conditions | Operation in experiment |
|---|---|---|
| 1: 42 % Chromat. 2: 42 % Chromat. 3: 9 % Chromat. 4: 3 % Chromat. | With cetyltrimethylammonim bromide In pentan-1-ol; water at 25℃; for 3h; Electrolysis; Title compound not separated from byproducts; | |
| 1: 15 % Chromat. 2: 69 % Chromat. 3: 13 % Chromat. 4: 1 % Chromat. | With tetrabutylammomium bromide In N,N-dimethyl-formamide at 25℃; for 1.5h; Electrolysis; irradiation with visible light; Title compound not separated from byproducts; | |
| 1: 72 % Chromat. 2: 14 % Chromat. 3: 6 % Chromat. 4: 1 % Chromat. | With sodium dodecyl-sulfate; sodium chloride In pentan-1-ol; water at 25℃; for 5.6h; Electrolysis; irradiation with visible light; Title compound not separated from byproducts; |
| Yield | Reaction Conditions | Operation in experiment |
|---|---|---|
| Umsetzen des entstandenen Dodecylkaliums mit CO2 in benzin; |
| Yield | Reaction Conditions | Operation in experiment |
|---|---|---|
| Behandlung des Reaktionsprodukts mit Methanol und anschliessende Hydrolyse; |
| Yield | Reaction Conditions | Operation in experiment |
|---|---|---|
| 1: 78% 2: 10% 3: 2% | With isopropyl alcohol In tetrahydrofuran at 20℃; for 3h; Inert atmosphere; | |
| 1: 70% 2: 18% 3: 6% | With lanthanum In tetrahydrofuran at 67℃; for 2h; | |
| 1: 40 % Chromat. 2: 2 % Chromat. 3: 10 % Chromat. | With samarium In tetrahydrofuran at 67℃; for 2h; |
| Yield | Reaction Conditions | Operation in experiment |
|---|---|---|
| 1: 60 % Chromat. 2: 23 % Chromat. 3: 8 % Chromat. | With lanthanum; iodine In tetrahydrofuran at 67℃; for 2h; |
| Yield | Reaction Conditions | Operation in experiment |
|---|---|---|
| 1: 9 % Chromat. 2: 4 % Chromat. | With lanthanum; iodine In tetrahydrofuran at 67℃; for 2h; |
| Yield | Reaction Conditions | Operation in experiment |
|---|---|---|
| 1: 0.14 mmol 2: 48% | With lanthanum; iodine In tetrahydrofuran at 67℃; for 2h; |
| Yield | Reaction Conditions | Operation in experiment |
|---|---|---|
| With lithium perchlorate In N,N-dimethyl-formamide Electrochemical reaction; Title compound not separated from byproducts; |
[ 91079-23-1 ]
[ 91-17-8 ]
[ 55045-07-3 ]
[ 1612241-62-9 ]
[ 91-17-8 ]
[ 91-17-8 ]
[ 91-20-3 ]
[ 119-64-2 ]
[ 111-65-9 ]
[ 111-84-2 ]
[ 124-18-5 ]
[ 112-40-3 ]
[ 629-62-9 ]
[ 112-95-8 ]
[ 629-97-0 ]
[ 630-01-3 ]
[ 74-82-8 ]
[ 142-82-5 ]
[ 629-50-5 ]
[ 1560-97-0 ]
[ 629-59-4 ]
[ 6418-41-3 ]
[ 1560-96-9 ]
[ 18435-22-8 ]
[ 1560-95-8 ]
[ 2882-96-4 ]
[ 544-76-3 ]
[ 629-78-7 ]
[ 6418-43-5 ]
[ 1560-92-5 ]
[ 593-45-3 ]
[ 629-92-5 ]
[ 1560-84-5 ]
[ 638-67-5 ]
[ 646-31-1 ]
[ 629-99-2 ]
[ 3892-00-0 ]| Yield | Reaction Conditions | Operation in experiment |
|---|---|---|
| With Dimethyldisulphide; hydrogen at 363℃; for 120h; | 1 Experiment 1; A liquid feed mixture of 69.74 wt% decalin (C10H18), 0.26wt% dimethyl disulphide (DMDS) and 30wt% tallow oil was prepared. The tallow oil comprised fatty acid chains with 12 to 20 carbon atoms (including the carboxyl carbon), the bulk of the molecules having 16 or 18 carbon atoms in the fatty acid chain (including the carboxyl carbon). The liquid mixture was fed to a reactor as illustrated in Figure 4, operating at 363°C and 30 barg (3.1 MPa) pressure, at a feed-rate of 60mL/hour. A cobalt-molybdenum on alumina catalyst was used. The liquid hourly space velocity (LHSV) of the liquid feed over the catalyst was 4 h-1. A flow of hydrogen was also fed to the reactor, such that the ratio of H2 gas volume to liquid feedstock volume was maintained at a value of 200 Nm3/m3 (gas volume at 15.6°C and 1 atm). Reaction was maintained over a period of 5 days. Liquid samples were collected daily and analysed according to a chromatographic method described in ASTM D2887, and also by GCMS. Gaseous off-gas samples were analysed using gas chromatography. The quantity of liquid product was determined gravimetrically. Off-gas volume was measured using a wet-test flow meter. The mass balance calculated from the quantities of the identified components of the obtained liquid and gaseous products was 99% with 1% standard deviation. The carbon balance was 100% with 1% standard deviation. |
[ 3041-23-4 ]
[ CAS Unavailable ]
[ 1070-00-4 ]
[ 111-65-9 ]
[ 124-18-5 ]
[ 112-40-3 ]
[ 112-95-8 ]
[ 629-97-0 ]
[ 630-01-3 ]
[ 110-54-3 ]
[ 629-59-4 ]
[ 544-76-3 ]
[ 593-45-3 ]
[ 646-31-1 ]
[ 630-02-4 ]
[ 638-68-6 ]| Yield | Reaction Conditions | Operation in experiment |
|---|---|---|
| 1: 8.59% 2: 11.49% 3: 8.97% 4: 4.71% 5: 1.86% 6: 0.6% 7: 0.17% 8: 1.31% 9: 6.85% 10: 11.49% 11: 10.27% 12: 6.01% 13: 2.59% | Stage #1: tri(octadecyl)aluminium; ethene; trioctylaluminum In toluene at 20 - 116℃; for 2.33333h; Stage #2: With sulfuric acid; water at 40℃; |
| Yield | Reaction Conditions | Operation in experiment |
|---|---|---|
| 1: 99% 2: 1% | With tetrabutylammonium tetrafluoroborate In N,N-dimethyl-formamide Electrochemical reaction; Inert atmosphere; | |
| 1: 86% 2: 2% | With isopropyl alcohol In tetrahydrofuran at 20℃; for 3h; Inert atmosphere; | |
| 1: 53% 2: 24% | With isopropyl alcohol In tetrahydrofuran for 3h; |
| 1: 39% 2: 40% | With triethylamine In acetonitrile at 20℃; for 15h; Irradiation; Inert atmosphere; |

[ 124-18-5 ]
[ 111-65-9 ]
[ 111-84-2 ]
[ 1120-21-4 ]
[ 112-40-3 ]
[ 110-54-3 ]
[ 142-82-5 ]
[ 630-05-7 ]
[ 14167-59-0 ]
[ CAS Unavailable ]
[ CAS Unavailable ]| Yield | Reaction Conditions | Operation in experiment |
|---|---|---|
| With C32H60IrO3P3; Re2O7/Al2O3; 1,3,5-trimethyl-benzene at 175℃; for 168h; Inert atmosphere; |
| Yield | Reaction Conditions | Operation in experiment |
|---|---|---|
| 1: 56% 2: 12% | With triethylamine In acetonitrile at 20℃; for 15h; Irradiation; Inert atmosphere; |
| Yield | Reaction Conditions | Operation in experiment |
|---|---|---|
| With 2-methyl-1,10-phenanthroline; (1,5-cyclooctadiene)(methoxy)iridium(I) dimer In Cyclooctan at 100℃; Inert atmosphere; Overall yield = 65 percent; |
| Yield | Reaction Conditions | Operation in experiment |
|---|---|---|
| 52% | Stage #1: dodecane With dodecacarbonyl-triangulo-triruthenium; iodomesitylene; N,N'-1,2-tetrakis(4-fluorophenyl)ethane-1,2-diimine; caesium carbonate In chlorobenzene at 150℃; for 24h; Inert atmosphere; Schlenk technique; Sealed tube; Stage #2: 4,4,5,5-tetramethyl-[1,3,2]-dioxaboralane With Wilkinson's catalyst In chlorobenzene at 20℃; for 24h; Inert atmosphere; Schlenk technique; Sealed tube; |