There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.
Type | HazMat fee for 500 gram (Estimated) |
Excepted Quantity | USD 0.00 |
Limited Quantity | USD 15-60 |
Inaccessible (Haz class 6.1), Domestic | USD 80+ |
Inaccessible (Haz class 6.1), International | USD 150+ |
Accessible (Haz class 3, 4, 5 or 8), Domestic | USD 100+ |
Accessible (Haz class 3, 4, 5 or 8), International | USD 200+ |
Structure of 5435-64-3
*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. : | 5435-64-3 |
Formula : | C9H18O |
M.W : | 142.24 |
SMILES Code : | CC(C)(C)CC(C)CC=O |
MDL No. : | MFCD00010441 |
InChI Key : | WTPYRCJDOZVZON-UHFFFAOYSA-N |
Pubchem ID : | 21574 |
GHS Pictogram: |
![]() ![]() |
Signal Word: | Danger |
Hazard Statements: | H225-H315-H319-H335 |
Precautionary Statements: | P261-P305+P351+P338 |
Class: | 3 |
UN#: | 1989 |
Packing Group: | Ⅲ |
Num. heavy atoms | 10 |
Num. arom. heavy atoms | 0 |
Fraction Csp3 | 0.89 |
Num. rotatable bonds | 4 |
Num. H-bond acceptors | 1.0 |
Num. H-bond donors | 0.0 |
Molar Refractivity | 45.32 |
TPSA ? Topological Polar Surface Area: Calculated from |
17.07 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
2.23 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
2.72 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
2.65 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
2.39 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
2.39 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
2.48 |
Log S (ESOL):? ESOL: Topological method implemented from |
-2.17 |
Solubility | 0.958 mg/ml ; 0.00674 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (Ali)? Ali: Topological method implemented from |
-2.73 |
Solubility | 0.264 mg/ml ; 0.00185 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-2.26 |
Solubility | 0.783 mg/ml ; 0.00551 mol/l |
Class? Solubility class: Log S scale |
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) |
No |
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 |
-5.24 cm/s |
Lipinski? Lipinski (Pfizer) filter: implemented from |
0.0 |
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 |
2.0 |
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 |
1.0 alert: heavy_metal |
Leadlikeness? Leadlikeness: implemented from |
No; 1 violation:MW<1.0 |
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) |
1.79 |
* 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 |
---|---|---|
74% | With formic acid; water; palladium diacetate; tricyclohexylphosphine; In 1,4-dioxane; at 90℃; for 6h;Inert atmosphere; Sealed tube; | General procedure: An oven-dried pressure tube containing a Teflon-coated stirring bar was charged with Pd(OAc)2 (11.2 mg, 5 molpercent), PCy3 (21 mg, 7.5 molpercent) and aldehyde(1 mmol).The tube was sealed, evacuated and backfilled with N2. 1 mL of dioxane was subsequently injected. After the mixture was stirred at room temperature for 15 min, H2O (180 mg, 10 equiv) and HCO2H (184 mg, 4 equiv) were injected and the reaction was heated to 90 oC for 18 h. After the reaction was completed, the solvent was removed under vacuo. The residues were purified by flash column chromatography on silica gel to afford 87 mg of benzyl alcohol in 81 percent yield. |
With thiophene; hydrogen;Pricat CZ 29/2T; at 300℃; under 150015.0 Torr; for 0 - 264h; | A laboratory scale hydrogenation of nonanal, which had been produced by the [HYDROFORMYLATION OF DI-ISOBUTENE,] was carried out using a microreactor containing a [10ML] sample of PRICAT CZ 29/2 (35 wtpercent copper oxide/65 wtpercent zinc oxide) catalyst. Nonanal consists predominantly (about 90percent by weight) of a single isomer, which is 3,5, 5- [TRIMETHYLHEXANAL.] The catalyst was reduced in the micro reactor at atmospheric pressure and [250 °C] in a hydrogen-containing nitrogen stream flowing at 1 I/hr. the concentration of hydrogen in the gas stream was increased from 5percent to 100percent over a period of about 10 hours. The reactor was then brought up to operating pressure (200 barg) using neat hydrogen. The reactor was then operated at 300 [°C] at a gas: oil ratio of 7923: 1, using the nonanal feed at a liquid feed rate of 15-20 [ML/HOUR] to show the performance of the catalyst before treatment with the sulphur compound. The gas: oil ratio is the hydrogen flow rate [(RM3/HR,] i. e. measured at [20 °C] and 1 atmosphere) divided by the liquid feed rate (m3/hr). 0.2 ml of thiophene was then added to the feed vessel contents (1.9 litres) and the reactor was run continuously under the same conditions until the feed had been consumed (7 days). Subsequently the reactor was run using aldehyde feed containing no thiophene. The feed and product streams were analysed using temperature-programmed capillary gas chromatography. Table 1 shows the concentration of the major components in the feed stream and in the product stream over the course of the reaction. The abbreviations used in the table are: 244 tmp: 2,4, 4-trimethyl pentane 224 tmh: 2,2, 4-trimethyl hexane aldehyde: 3,5, [5-TRIMETHYLHEXANAL] alcohol : 3,5, 5-trimethylhexanol heavies: heavy end products including dimer (C18) ester, dimer alcohol, dimer ether, trimers and other high boiling by products. Table 1 Day 244tmp 224tmh Aldehyde Alcohol Heavies (Feed) 2. 4 0. 1 85. 4 8. 5 0. 58 0 3. 3 16. 2 0. 1 75. 9 4. 66 1 3. 6 9. 1 0. 1 81. 7 7. 25 2 3. 2 2. 7 0. 2 89. 8 6. 91 3 3. 4 1. 8 0. 4 89. 8 6. 85 4 3. 0 1. 7 0. 4 90. 2 7. 07 5 2. 6 2. 3 0. 3 90. 1 7. 5 6 2. 9 2. 6 0. 3 89. 9 6. 92 7 2. 5 2. 6 0. 3 90. 1 7. 21 8 2. 7 2. 7 0. 3 89. 9 7 9 2. 2 2. 3 0. 3 92. 3 4. 38 10 2. 7 2. 5 0. 3 91. 8 3. 78 11 2. 9 2. 7 0. 3 90. 3 5. 03 There is very little unhydroformylated olefin in the crude aldehyde product used in this example. The concentration of 2,4, 4-trimethyl pentane, which would be the product of hydrogenating di-isobutene is relatively low and constant. However, the concentration of 2,2, 4-trimethyl hexane, which is at a very low level in the feed rises to over 16percent when the hydrogenation takes place over un-treated catalyst. 2,2, 4-trimethyl hexane is present as a product of the hydrogenolysis of the product alcohol. It is very noticeable that during and after treatment with thiophene, the concentration of 2,2, 4-trimethyl hexane falls to about 2.5percent with a corresponding increase in the concentration of desired product alcohol in the product stream. | |
With hydrogen;Cu/Cr/Ni catalyst; at 180℃; under 18751.9 Torr; | Example 3 Preparation of 3,5,5-trimethylhexyl Benzoate (Comparative Example) 1000 g of 2,4,4-trimethyl-1-pentene (diisobutene) from Oxeno (may be prepared as in DE 10106593.0, for example) were hydroformylated in a 2 l autoclave at 135° C. under 270 bar of synthesis gas pressure for 3 hours in the presence of an unmodified rhodium catalyst.The active catalyst was generated in situ from rhodium nonanoate (24.8percent by weight of Rh).rhodium concentration based on diisobutene was set at 20 ppm. After 3 hours the reaction was terminated and the autoclave was cooled to 20° C. The reaction discharge comprises 93.5percent by weight of 3,5,5-trimethylhexanal, 2.5percent by weight of 3,5,5-trimethylhexanol, 3.4percent by weight of residual C8 hydrocarbons, and 0.6percent by weight of high-boilers. The reaction discharge was freed from rhodium catalyst by distillation on a laboratory distillation column. The Rh-free hydroformylation discharge was then hydrogenated in the liquid phase in a fixed-bed reactor in the presence of a Cu/Cr/Ni catalyst at 180° C. and 25 bar. After hydrogenation of 3,5,5-trimethylhexanal to give the target product 3,5,5-trimethylhexanol, the hydrogenation discharge was freed from low-boilers (C8 hydrocarbons) by controlled distillation. [0071] The distillation process gave a 3,5,5-trimethylhexanol of purity above 99.5percent by weight. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
rhodium nonanoate; at 135℃; under 202520.0 Torr; for 3h; | Example 3 Preparation of 3,5,5-trimethylhexyl Benzoate (Comparative Example) 1000 g of 2,4,4-trimethyl-1-pentene (diisobutene) from Oxeno (may be prepared as in DE 10106593.0, for example) were hydroformylated in a 2 l autoclave at 135° C. under 270 bar of synthesis gas pressure for 3 hours in the presence of an unmodified rhodium catalyst.The active catalyst was generated in situ from rhodium nonanoate (24.8percent by weight of Rh).rhodium concentration based on diisobutene was set at 20 ppm. After 3 hours the reaction was terminated and the autoclave was cooled to 20° C. The reaction discharge comprises 93.5percent by weight of 3,5,5-trimethylhexanal, 2.5percent by weight of 3,5,5-trimethylhexanol, 3.4percent by weight of residual C8 hydrocarbons, and 0.6percent by weight of high-boilers. The reaction discharge was freed from rhodium catalyst by distillation on a laboratory distillation column. |