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[ CAS No. 38514-05-5 ] {[proInfo.proName]}

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Chemical Structure| 38514-05-5
Chemical Structure| 38514-05-5
Structure of 38514-05-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 38514-05-5 ]

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 :

Calculated chemistry of [ 38514-05-5 ]

Physicochemical Properties

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

Pharmacokinetics

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

Lipophilicity

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

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

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

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.99

Safety of [ 38514-05-5 ]

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:

Application In Synthesis of [ 38514-05-5 ]

* 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.

  • Upstream synthesis route of [ 38514-05-5 ]
  • Downstream synthetic route of [ 38514-05-5 ]

[ 38514-05-5 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 504-99-4 ]
  • [ 38514-05-5 ]
YieldReaction ConditionsOperation 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.
Reference: [1] Phytochemistry, 2015, vol. 109, p. 111 - 124
  • 2
  • [ 30689-74-8 ]
  • [ 38514-05-5 ]
Reference: [1] Journal of Organic Chemistry, 1971, vol. 36, p. 2902 - 2903
  • 3
  • [ 922-59-8 ]
  • [ 38514-05-5 ]
Reference: [1] Journal of Organic Chemistry, 1971, vol. 36, p. 2902 - 2903
  • 4
  • [ 30689-73-7 ]
  • [ 38514-05-5 ]
Reference: [1] Journal of Organic Chemistry, 1971, vol. 36, p. 2902 - 2903
  • 5
  • [ 5129-62-4 ]
  • [ 38514-05-5 ]
Reference: [1] Journal of Organic Chemistry, 1971, vol. 36, p. 2902 - 2903
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