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[ CAS No. 42822-86-6 ] (+)-cis-p-Menthane-3,8-diol

Cat. No.: A389939
Chemical Structure| 42822-86-6
Chemical Structure| 42822-86-6
Structure of 42822-86-6 * Storage: Sealed in dry,Room Temperature
Purity Size Price USA Stock *0-1 Day Global Stock *5-7 Days Quantity
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95% 10g $73.00 Inquiry Inquiry
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* Storage: Sealed in dry,Room Temperature

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Product Details of [ 42822-86-6 ]

CAS No. :42822-86-6 MDL No. :MFCD12756283
Formula : C10H20O2 Boiling Point : -
Linear Structure Formula :- InChI Key :LMXFTMYMHGYJEI-UHFFFAOYSA-N
M.W : 172.26 Pubchem ID :556998
Synonyms :
Chemical Name :2-(2-Hydroxypropan-2-yl)-5-methylcyclohexanol

Calculated chemistry of [ 42822-86-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 50.43
TPSA : 40.46 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) : -5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.35
Log Po/w (XLOGP3) : 2.17
Log Po/w (WLOGP) : 1.55
Log Po/w (MLOGP) : 1.52
Log Po/w (SILICOS-IT) : 1.28
Consensus Log Po/w : 1.78

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.21
Solubility : 1.06 mg/ml ; 0.00618 mol/l
Class : Soluble
Log S (Ali) : -2.65
Solubility : 0.383 mg/ml ; 0.00223 mol/l
Class : Soluble
Log S (SILICOS-IT) : -0.91
Solubility : 21.1 mg/ml ; 0.123 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.91

Safety of [ 42822-86-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 42822-86-6 ]

* 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.

  • Downstream synthetic route of [ 42822-86-6 ]

[ 42822-86-6 ] Synthesis Path-Downstream   1~17

  • 1
  • [ 64-18-6 ]
  • [ 2385-77-5 ]
  • [ 42822-86-6 ]
  • [ 89-79-2 ]
  • 6
  • [ 42822-86-6 ]
  • [ 64-19-7 ]
  • 3-acetoxy-8-chloro-<i>p</i>-menthane [ No CAS ]
  • 7
  • [ 31750-21-7 ]
  • [ 42822-86-6 ]
  • 10
  • [ 7647-01-0 ]
  • [ 2385-77-5 ]
  • [ 42822-86-6 ]
  • 12
  • [ 2385-77-5 ]
  • [ 7664-93-9 ]
  • [ 42822-86-6 ]
  • [ 89-79-2 ]
YieldReaction ConditionsOperation in experiment
(3) After 155 g (969 mMol) of 25% sodium hydroxide aqueous solution was added in the reaction product (the reaction liquid) obtained by the above-mentioned process (1) to make the liquid alkali (pH 12), 700 g of toluene was added and the extraction treatment of the reaction liquid was conducted under stirring. After being separated and recovered from water phase, the organic phase was washed with 600 g of water and separated. Then, the washed organic phase was concentrated under reduced pressure and 536 g of crude para-menthane-3,8-diol was obtained. Next, said crude para-menthane-3,8-diol was distilled and375.8 g of purified para-menthane-3,8-diol (a mixture of cis form and trans form) was obtained.
  • 15
  • dextrorotatory citronellal [ No CAS ]
  • [ 42822-86-6 ]
  • 16
  • <i>p</i>-menthane-3,8-diyldiamine [ No CAS ]
  • [ 7732-18-5 ]
  • [ 7782-77-6 ]
  • [ 42822-86-6 ]
  • 17
  • [ 106-23-0 ]
  • 2-[2,6-dimethyl-5-heptenyl]-4,4,8-trimethylhexahydro-1,3-benzodioxine [ No CAS ]
  • [ 42822-86-6 ]
  • [ 89-79-2 ]
YieldReaction ConditionsOperation in experiment
With sulfuric acid;cetyltrimethylammonim bromide; In water; at 35℃; for 5.0h; A method for carrying out this invention is as indicated below. The actual detail of the processing will be known to those skilled in the art:1. A solution of hexadecyltrimethylammonium bromide (0.05%) in 5% sulphuric was charged into a reactor and vigorously stirred. Citronellal in an amount equivalent to 33.32.% of the total charge was fed into the reactor over a five hour period with the temperature being maintained at or below 350C. Stirring was continued for a further three hours.2. The stirring was stopped and the two phases were allowed to separate. The lower aqueous acid solution was run off to be used in further batches. The temperature should be maintained above 30C for ease of separation. <n="15"/>3. The organic layer was washed with a solution of mild alkali such as sodium carbonate or sodium bicarbonate to remove residual acid until an aliquot shaken with water showed a pH of 5.0 - 8.0. The product was filtered through a lOOmuM filter to remove residual water and any suspended solids.4. The resultant product is a clear or slightly opaque almost colourless, moderately viscous liquid with a slight pleasant floral odour quite unlike that of the starting material.Analysis of the product of the above process shows a typical composition: PMD-citronellal acetal 5-12%Isopulegole 7-14%/?alphara-menthane-3,8-diol remainder
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