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CAS 109-15-9 OCTYL ISOBUTYRATE molecular structure lightbox
CAS RN: 109-15-9

OCTYL ISOBUTYRATE

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  • Product code: starshine_CAS109-15-9
  • Purity/Analytical Methods: >99.0%
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109-15-9 / octyl 2-methylpropanoate

Octyl isobutyrate | Octyl 2-methylpropanoate | Caprylyl isobutyrate

Standard CAS: 109-15-9 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
109-15-9
Multi CAS
No
Molecular Formula
C12H24O2
Molecular Weight
200.320000
Exact Mass
200.177630
SMILES
CCCCCCCCOC(=O)C(C)C
InChI
InChI=1S/C12H24O2/c1-4-5-6-7-8-9-10-14-12(13)11(2)3/h11H,4-10H2,1-3H3
InChIKey
PQCYCHFQWMNQRJ-UHFFFAOYSA-N
Synonyms
Octyl isobutyrate Octyl 2-methylpropanoate Caprylyl isobutyrate Isobutyric acid, octyl ester n-Octyl isobutyrate

Physical Properties

Boiling Point
236.00 to 238.00 °C. @ 760.00 mm Hg
Density
0.853-0.858
Physical Description
colourless to pale yellow liquid/refreshing, herbaceous odour
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.92
Rotatable bonds
8
H-bond acceptors
2
Molar refractivity
59.17
TPSA
26.3

LogP / Solubility

WLOGP
3.55
MLOGP
3.12
XLogP3
4.5
Consensus LogP
3.72
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.76
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.87
Class (SILICOS-IT)
Slightly 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)
-1.42

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

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 138 of 138 companies. For more detailed information, please visit ECHA C&L website.

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