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[ CAS No. 3452-97-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 3452-97-9
Chemical Structure| 3452-97-9
Structure of 3452-97-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 3452-97-9 ]

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Product Details of [ 3452-97-9 ]

CAS No. :3452-97-9 MDL No. :MFCD00036138
Formula : C9H20O Boiling Point : -
Linear Structure Formula :- InChI Key :BODRLKRKPXBDBN-UHFFFAOYSA-N
M.W : 144.25 Pubchem ID :18938
Synonyms :

Calculated chemistry of [ 3452-97-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 4
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.28
TPSA : 20.23 ?2

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) : -5.08 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.47
Log Po/w (XLOGP3) : 2.96
Log Po/w (WLOGP) : 2.44
Log Po/w (MLOGP) : 2.54
Log Po/w (SILICOS-IT) : 2.08
Consensus Log Po/w : 2.5

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.34
Solubility : 0.667 mg/ml ; 0.00462 mol/l
Class : Soluble
Log S (Ali) : -3.05
Solubility : 0.129 mg/ml ; 0.000896 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.14
Solubility : 1.04 mg/ml ; 0.00721 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.81

Safety of [ 3452-97-9 ]

Signal Word:Danger Class:9
Precautionary Statements:P501-P273-P260-P270-P202-P210-P201-P264-P280-P302+P352-P370+P378-P312-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330-P403+P235-P405 UN#:3082
Hazard Statements:H302-H313-H315-H319-H360-H373-H401-H227 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 3452-97-9 ]

* 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 [ 3452-97-9 ]

[ 3452-97-9 ] Synthesis Path-Downstream   1~14

  • 1
  • [ 79-14-1 ]
  • [ 3452-97-9 ]
  • glycolic acid-(3,5,5-trimethyl-hexyl ester) [ No CAS ]
  • 2
  • [ 110-94-1 ]
  • [ 3452-97-9 ]
  • glutaric acid bis-(3,5,5-trimethyl-hexyl ester) [ No CAS ]
  • 3
  • [ 124-04-9 ]
  • [ 3452-97-9 ]
  • [ 20270-50-2 ]
  • 5
  • [ 139-13-9 ]
  • [ 3452-97-9 ]
  • nitrilotri-acetic acid tris-(3,5,5-trimethyl-hexyl ester) [ No CAS ]
  • 6
  • [ 3452-97-9 ]
  • [ 917831-75-5 ]
  • 7
  • [ 3452-97-9 ]
  • [ 644-97-3 ]
  • [ 63592-57-4 ]
  • 8
  • [ 3452-97-9 ]
  • [ 1079-66-9 ]
  • [ 917831-78-8 ]
  • 9
  • [ 110-87-2 ]
  • [ 3452-97-9 ]
  • 2-(3,5,5-trimethyl-hexyloxy)-tetrahydro-pyran [ No CAS ]
  • 10
  • [ 110-52-1 ]
  • [ 3452-97-9 ]
  • [ 102547-12-6 ]
YieldReaction ConditionsOperation in experiment
With sodium hydroxide; tetrabutylammomium bromide; In water; Preparation Example 2 Into a 2 liter glass flask, 317 g of <strong>[3452-97-9]3,5,5-trimethylhexanol</strong>, 216 g of 1,4-dibromobutane, 14.3 g of tetrabutylammonium bromide and 442 g of a 52percent by mass aqueous solution of sodium hydroxide were placed, and the reaction was allowed to proceed at 70° C. for 8 hours under stirring. After the reaction was completed, the reaction mixture was transferred to a separatory funnel, and the aqueous phase was removed by filtration. The remaining organic phase was washed with 500 ml of water 5 times. From the organic phase, 1,4-bis(3,5,5-trimethylhexoxy)butane was separated by distillation under a reduced pressure.
  • 11
  • [ 3452-97-9 ]
  • Nα,Nα'-oxalyl-bis(Nε-lauroyl-L-lysine 3,5,5-trimethylhexyl ester) [ No CAS ]
  • 12
  • [ 3452-97-9 ]
  • silver contact [ No CAS ]
  • [ 154737-82-3 ]
  • 13
  • [ 3452-97-9 ]
  • silver contact [ No CAS ]
  • 2-hydroxy-5-{N-[(2,5-dihydroxyphenyl)methylidene]amino}benzoic acid 3,5,5-trimethylhexyl ester [ No CAS ]
  • 14
  • [ 3452-97-9 ]
  • silver contact [ No CAS ]
  • 5-(2,5-Dihydroxy-benzylamino)-2-hydroxy-benzoic acid 3,5,5-trimethyl-hexyl ester [ No CAS ]
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