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[ CAS No. 123-68-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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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+
Chemical Structure| 123-68-2
Chemical Structure| 123-68-2
Structure of 123-68-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 123-68-2 ]

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Product Details of [ 123-68-2 ]

CAS No. :123-68-2 MDL No. :MFCD00038339
Formula : C9H16O2 Boiling Point : -
Linear Structure Formula :- InChI Key :RCSBILYQLVXLJG-UHFFFAOYSA-N
M.W : 156.22 Pubchem ID :31266
Synonyms :
Chemical Name :Allyl hexanoate

Calculated chemistry of [ 123-68-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 7
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 46.19
TPSA : 26.3 ?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) : -5.36 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.44
Log Po/w (XLOGP3) : 2.67
Log Po/w (WLOGP) : 2.3
Log Po/w (MLOGP) : 2.17
Log Po/w (SILICOS-IT) : 2.34
Consensus Log Po/w : 2.38

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.03
Solubility : 1.46 mg/ml ; 0.00936 mol/l
Class : Soluble
Log S (Ali) : -2.87
Solubility : 0.209 mg/ml ; 0.00134 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.41
Solubility : 0.605 mg/ml ; 0.00387 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.96

Safety of [ 123-68-2 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P273-P280-P312 UN#:2810
Hazard Statements:H227-H301+H311-H411 Packing Group:
GHS Pictogram:
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