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CAS 13179-96-9 1,4-DIMETHOXYBUTANE molecular structure lightbox
CAS RN: 13179-96-9

1,4-DIMETHOXYBUTANE

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250619 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: starshine_CAS13179-96-9
  • Purity/Analytical Methods: >99.0%
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13179-96-9 / 1,4-dimethoxybutane

Standard CAS: 13179-96-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
13179-96-9
Multi CAS
No
Molecular Formula
C6H14O2
Molecular Weight
118.170000
Exact Mass
118.099380
SMILES
COCCCCOC
InChI
InChI=1S/C6H14O2/c1-7-5-3-4-6-8-2/h3-6H2,1-2H3
InChIKey
HMCUNLUHTBHKTB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
1
Rotatable bonds
5
H-bond acceptors
2
Molar refractivity
32.99
TPSA
18.46

LogP / Solubility

WLOGP
1.06
MLOGP
0.92
XLogP3
0.6
Consensus LogP
0.86
Log S (ESOL)
-0.91
Class (ESOL)
Very soluble
Log S (Ali)
-1.29
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.91
Class (SILICOS-IT)
Soluble

ADME

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)
-2.69

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Flammable Irritant
Signal
Danger
GHS Hazard Statements
H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501

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