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CAS No. : | 38514-05-5 | MDL No. : | MFCD02258715 |
Formula : | C9H20O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | WWRGKAMABZHMCN-UHFFFAOYSA-N |
M.W : | 144.26 | Pubchem ID : | 520908 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 1.0 |
Num. rotatable bonds : | 6 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 46.54 |
TPSA : | 20.23 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -4.9 cm/s |
Log Po/w (iLOGP) : | 2.68 |
Log Po/w (XLOGP3) : | 3.21 |
Log Po/w (WLOGP) : | 2.59 |
Log Po/w (MLOGP) : | 2.54 |
Log Po/w (SILICOS-IT) : | 2.41 |
Consensus Log Po/w : | 2.68 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.36 |
Solubility : | 0.629 mg/ml ; 0.00436 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.31 |
Solubility : | 0.0711 mg/ml ; 0.000493 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.53 |
Solubility : | 0.423 mg/ml ; 0.00293 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.99 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
* 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 |
---|---|---|
7.4 g | With lithium aluminium tetrahydride; N-ethyl-N,N-diisopropylamine In diethyl ether at 0 - 20℃; | 6-Methyloctanoic acid (10 g, 63 mmol) was reduced by lithium aluminum hydride (2.4 g, 1.0 eq.) in dry diethylether (150 mL) at 0 °C and then left at room temperature overnight to yield after work-up the corresponding alcohol (7.4 g, GC purity 97percent). Acetylation of 6-methyloctanol (2.4 g, 16.6 mmol) was performed by using acetyl chloride (1.57 g, 1.2 eq.) and DIEA (4.3 g, 2.0 equiv.) in ethyl acetate (50 mL). After the usual work-up, the crude product was distilled under vacuum (∼84 °C, ∼5 mmHg) to yield 6-methyloctyl acetate (2.2 g, 72percent, GC purity 98.7percent). 1H NMR (400 MHz, CDCl3): 4.05 (t, J = 6.7, 2H); 2.05 (s, 3H); 1.59–1.66 (m, 2H); 1.25–1.38 (m, 7H); 1.08–1.16 (m, 2H); 0.86 (t, J = 7.1, 3H); 0.85 (d, J = 6.5, 3H). 13C NMR (100 MHz, CDCl3): δ 171.2 (C); 64.7 (CH2); 36.5 (CH2); 34.3 (CH); 29.5 (CH2); 28.7 (CH2); 26.7 (CH2); 26.3 (CH2); 21.0 (CH3); 19.2 (CH3); 11.4 (CH3). MS (EI, 70 eV), m/z (percent): 186 (0, M+); 98 (22); 97 (100); 83 (17); 71 (15); 70 (54); 69 (39); 68 (11); 61 (41); 57 (27); 56 (31); 55 (75); 43 (72); 42 (10); 41 (29); 29 (10). LRI (SPB-1) 1264; LRI (SWax) 1544. In cv. Alstonville extract, LRI (SPB-1) 1263; LRI (SWax) 1543. |
[ 3236-48-4 ]
trans-1,4-Cyclohexanedimethanol
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