Structure of Propyl dodecanoate
CAS No.: 3681-78-5
*Storage: {[sel_prStorage]}
*Shipping: {[sel_prShipping]}
The BI-3802 was designed by Boehringer Ingelheim and could be obtained free of charge through the Boehringer Ingelheim open innovation portal opnMe.com, associated with its negative control.
4.5
*For Research Use Only !
Change View
Size | Price | VIP Price | US Stock |
Global Stock |
In Stock | ||
{[ item.pr_size ]} |
Inquiry
{[ getRatePrice(item.pr_usd, 1,1,item.pr_is_large_size_no_price, item.pr_usd) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,1,item.pr_is_large_size_no_price, item.discount_usd) ]} {[ getRatePrice(item.pr_usd, 1,1,item.pr_is_large_size_no_price, item.pr_usd) ]} |
Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate,item.pr_is_large_size_no_price, item.vip_usd) ]} | Inquiry {[ item.pr_usastock ]} In Stock Inquiry - | {[ item.pr_chinastock ]} {[ item.pr_remark ]} In Stock 1-2 weeks - Inquiry - | Login | - + | Inquiry |
Please Login or Create an Account to: See VIP prices and availability
US Stock: ship in 0-1 business day
Global Stock: ship in 5-7 days
1-2weeks
Inquiry
{[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate,item.pr_is_large_size_no_price, item.vip_usd) ]}
{[ getRatePrice(item.pr_usd, 1,1,item.pr_is_large_size_no_price, item.pr_usd) ]}
{[ getRatePrice(item.pr_usd,1,item.mem_rate,item.pr_is_large_size_no_price, item.pr_usd) ]}
Inquiry
{[ getRatePrice(item.pr_usd,item.pr_rate,1,item.pr_is_large_size_no_price, item.vip_usd) ]}
{[ getRatePrice(item.pr_usd, 1,1,item.pr_is_large_size_no_price, item.pr_usd) ]}
{[ getRatePrice(item.pr_usd, 1,1,item.pr_is_large_size_no_price, item.pr_usd) ]}
In Stock
- +
Please Login or Create an Account to: See VIP prices and availability
US Stock: ship in 0-1 business day
Global Stock: ship in 2 weeks
Search for reports by entering the product batch number.
Batch number can be found on the product's label following the word 'Batch'.
Search for reports by entering the product batch number.
Batch number can be found on the product's label following the word 'Batch'.
Search for reports by entering the product batch number.
Batch number can be found on the product's label following the word 'Batch'.
Search for reports by entering the product batch number.
Batch number can be found on the product's label following the word 'Batch'.
Search for reports by entering the product batch number.
Batch number can be found on the product's label following the word 'Batch'.
CAS No. : | 3681-78-5 |
Formula : | C15H30O2 |
M.W : | 242.40 |
SMILES Code : | CCCCCCCCCCCC(=O)OCCC |
MDL No. : | MFCD00056190 |
InChI Key : | FTBUKOLPOATXGV-UHFFFAOYSA-N |
Pubchem ID : | 77255 |
GHS Pictogram: |
![]() |
Signal Word: | Warning |
Hazard Statements: | H302-H315-H319-H332-H335 |
Precautionary Statements: | P261-P280-P305+P351+P338 |
Num. heavy atoms | 17 |
Num. arom. heavy atoms | 0 |
Fraction Csp3 | 0.93 |
Num. rotatable bonds | 13 |
Num. H-bond acceptors | 2.0 |
Num. H-bond donors | 0.0 |
Molar Refractivity | 75.5 |
TPSA ? Topological Polar Surface Area: Calculated from |
26.3 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
4.01 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
6.11 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
4.86 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
3.94 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
4.96 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
4.78 |
Log S (ESOL):? ESOL: Topological method implemented from |
-4.33 |
Solubility | 0.0112 mg/ml ; 0.0000463 mol/l |
Class? Solubility class: Log S scale |
Moderately soluble |
Log S (Ali)? Ali: Topological method implemented from |
-6.44 |
Solubility | 0.0000872 mg/ml ; 0.00000036 mol/l |
Class? Solubility class: Log S scale |
Poorly soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-5.21 |
Solubility | 0.0015 mg/ml ; 0.00000621 mol/l |
Class? Solubility class: Log S scale |
Moderately soluble |
GI absorption? Gatrointestinal absorption: according to the white of the BOILED-Egg |
High |
BBB permeant? BBB permeation: according to the yolk of the BOILED-Egg |
Yes |
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 |
-3.44 cm/s |
Lipinski? Lipinski (Pfizer) filter: implemented from |
0.0 |
Ghose? Ghose filter: implemented from |
None |
Veber? Veber (GSK) filter: implemented from |
1.0 |
Egan? Egan (Pharmacia) filter: implemented from |
0.0 |
Muegge? Muegge (Bayer) filter: implemented from |
1.0 |
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) |
2.49 |
* 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 |
---|---|---|
With acidic cation exchange resin Amberlyst 70; at 50 - 145℃;Flow reactor; Green chemistry; | General procedure: Acetic acid and ethanol at a weight ratio of 1:2 or 1:3 were mixed at 30° C., and then introduced into the lower part of the vertical reactor at a liquid hourly space velocity (LHSV) of 3 hour?1. The reaction was performed at 115° C. The esterized mixture was output from the upper part of the vertical reactor, and collected to be analyzed by gas photography. The acid value of the product was determined by titration, and the conversion rate and the selectivity were analyzed. The results were shown in Table 1. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
99% | With carbon dioxide; at 46.02℃; under 66081.6 Torr; for 3.5h;High pressure; Supercritical conditions; Green chemistry; | General procedure: The enzymatic synthesis of citronellyl laurate esters was carried out in 50 mL high pressure reactor vessel. The instrument was equipped with the pressure reading controller and regulator model JASCO-PU-2080-CO2 plus. At first, given amount of vinyl laurate was added followed by addition of given amount of citronellol in the 50 mL reaction vessel. Finally, the reaction was started by addition of immobilized PVA/CHI lipase and the reactor vessel was closed appropriately and assembled to SC-CO2 high pressure reactor. The liquid SC-CO2 was pumped inside the reactor vessel with a flowrate of 3.5 mL/min. The reaction was conducted at given pressure (MPa) and temperature (°C) designed by RSM software for given period. After, the completion of reaction, the SC-CO2 was slowly depressurized through a thermostat restrictor having temperature 50°C which leaves back the residual reaction mass inside the reactor by leaving CO2. The reaction mass was then analyzed using the Perkin-Elmer, Clarus-400 Gas Chromatography (GC) equipped with a flame ionizing detector (FID) and capillary column. The oven temperature of GC was kept at 90°C for 4 min and then rises at 10°C/min up to 240°C. The product formed was also confirmed by the gas-chromatography?mass spectroscopy analysis (GC?MS) by Shimadzu QP-2010 instrument. |