CAS RN: 103-93-5
p-Tolyl Isobutyrate
Product Availability
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2 package records1 with current stock1 grade group
- Product code: ICTI0396
- Purity/Analytical Methods: >97.0%(GC)
103-93-5 / (4-methylphenyl) 2-methylpropanoate
p-Tolyl isobutyrate | p-Cresyl isobutyrate | 4-Methylphenyl 2-methylpropanoate
Basic Information
CAS
103-93-5
Multi CAS
Yes
Molecular Formula
C11H14O2
Molecular Weight
178.230000
Exact Mass
178.099380
SMILES
CC1=CC=C(C=C1)OC(=O)C(C)C
InChI
InChI=1S/C11H14O2/c1-8(2)11(12)13-10-6-4-9(3)5-7-10/h4-8H,1-3H3
InChIKey
UPPSFGGDKACIKP-UHFFFAOYSA-N
Synonyms
p-Tolyl isobutyrate
p-Cresyl isobutyrate
4-Methylphenyl 2-methylpropanoate
p-Methylphenyl isobutyrate
ISOBUTYRIC ACID, p-TOLYL ESTER
Physical Properties
Density
0.990-0.997
Physical Description
Colourless liquid, fruity odour
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
51.65
TPSA
26.3
LogP / Solubility
WLOGP
2.56
MLOGP
2.25
XLogP3
3.2
Consensus LogP
2.67
Log S (ESOL)
-2.77
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.87
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.18
Class (SILICOS-IT)
Poorly 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)
-1.99
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
GHS Hazard Statements
Not Classified
Reported as not meeting GHS hazard criteria by 1555 of 1555 companies. For more detailed information, please visit ECHA C&L website.
