CAS RN: 20665-85-4
Vanillin Isobutyrate
Product Availability
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2 package records1 with current stock1 grade group
- Product code: ICTV0124
- Purity/Analytical Methods: >98.0%(GC)
20665-85-4 / (4-formyl-2-methoxyphenyl) 2-methylpropanoate
Basic Information
CAS
20665-85-4
Multi CAS
No
Molecular Formula
C12H14O4
Molecular Weight
222.240000
Exact Mass
222.089209
SMILES
CC(C)C(=O)OC1=C(C=C(C=C1)C=O)OC
InChI
InChI=1S/C12H14O4/c1-8(2)12(14)16-10-5-4-9(7-13)6-11(10)15-3/h4-8H,1-3H3
InChIKey
BGKAKRUFBSTALK-UHFFFAOYSA-N
Physical Properties
Boiling Point
165.00 to 166.00 °C. @ 2.00 mm Hg
Density
1.110-1.136
Physical Description
Liquid
colourless liquid with a heavy, sweet, creamy, vanilla-nutmeg odour
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
58.85
TPSA
52.6
LogP / Solubility
WLOGP
2.07
MLOGP
1.82
XLogP3
2.1
Consensus LogP
2
Log S (ESOL)
-2.53
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.88
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.3
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)
-2.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
