CAS RN: 103429-90-9
3-Methoxy-3-methylbutyl Acetate
Product Availability
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2 package records2 with current stock2 grade groups
- Product code: ICTA0964
- Purity/Analytical Methods: >98.0%(GC)
103429-90-9 / (3-methoxy-3-methylbutyl) acetate
3-Methoxy-3-methylbutyl Acetate | 3-Methyl-3-methoxybutyl acetate | 1-Butanol, 3-methoxy-3-methyl-, acetate
Basic Information
CAS
103429-90-9
Multi CAS
No
Molecular Formula
C8H16O3
Molecular Weight
160.210000
Exact Mass
160.109944
SMILES
CC(=O)OCCC(C)(C)OC
InChI
InChI=1S/C8H16O3/c1-7(9)11-6-5-8(2,3)10-4/h5-6H2,1-4H3
InChIKey
RYNQKSJRFHJZTK-UHFFFAOYSA-N
Synonyms
3-Methoxy-3-methylbutyl Acetate
3-Methyl-3-methoxybutyl acetate
1-Butanol, 3-methoxy-3-methyl-, acetate
Acetic Acid 3-Methoxy-3-methylbutyl Ester
QHL9392RSY
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.88
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
42.34
TPSA
35.53
LogP / Solubility
WLOGP
1.36
MLOGP
1.2
XLogP3
0.9
Consensus LogP
1.15
Log S (ESOL)
-1.43
Class (ESOL)
Soluble
Log S (Ali)
-1.86
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.31
Class (SILICOS-IT)
Moderately 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)
-2.73
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
GHS Hazard Statements
Not Classified
Reported as not meeting GHS hazard criteria by 157 of 160 companies (only 1.9% companies provided GHS information). For more detailed information, please visit ECHA C&L website.
