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CAS 126-39-6 2-Ethyl-2-methyl-1,3-dioxolane molecular structure lightbox
CAS RN: 126-39-6

2-Ethyl-2-methyl-1,3-dioxolane

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7 package records7 with current stock3 grade groups
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  • Product code: ICTE0515
  • Purity/Analytical Methods: >98.0%(GC)
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126-39-6 / 2-ethyl-2-methyl-1,3-dioxolane

Standard CAS: 126-39-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
126-39-6
Multi CAS
No
Molecular Formula
C6H12O2
Molecular Weight
116.160000
Exact Mass
116.083730
SMILES
CCC1(OCCO1)C
InChI
InChI=1S/C6H12O2/c1-3-6(2)7-4-5-8-6/h3-5H2,1-2H3
InChIKey
UPZFLZYXYGBAPL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
30.6
TPSA
18.46

LogP / Solubility

WLOGP
1.16
MLOGP
1.01
XLogP3
1
Consensus LogP
1.06
Log S (ESOL)
-1.22
Class (ESOL)
Soluble
Log S (Ali)
-1.35
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.5
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)
-2.61

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
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 (97.7%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (93%): Harmful if inhaled [Warning Acute toxicity, inhalation] H335 (97.7%): 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, P317, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501

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