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CAS 2198-61-0 Isoamyl Hexanoate molecular structure lightbox
CAS RN: 2198-61-0

Isoamyl Hexanoate

Product Availability

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4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250719 100ml In stock Shanghai, Shandong, Chongqing Inquiry
Batchno.20260329 2.5L Out of stock 5-7 business days Inquiry
Batchno.20250212 25ml In stock Shanghai, Guangdong, Chongqing, Hebei Inquiry
Batchno.20250818 500ml In stock Shanghai, Hebei Inquiry
  • Product code: ICTI0899
  • Purity/Analytical Methods: >98.0%(GC)
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2198-61-0 / 3-methylbutyl hexanoate

Standard CAS: 2198-61-0 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
2198-61-0
Multi CAS
No
Molecular Formula
C11H22O2
Molecular Weight
186.290000
Exact Mass
186.161980
SMILES
CCCCCC(=O)OCCC(C)C
InChI
InChI=1S/C11H22O2/c1-4-5-6-7-11(12)13-9-8-10(2)3/h10H,4-9H2,1-3H3
InChIKey
XVSZRAWFCDHCBP-UHFFFAOYSA-N

Physical Properties

Boiling Point
225.00 to 226.00 °C. @ 760.00 mm Hg
Density
0.858 - 0.863
Physical Description
Colourless liquid with a fruity odour
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.91
Rotatable bonds
7
H-bond acceptors
2
Molar refractivity
54.56
TPSA
26.3

LogP / Solubility

WLOGP
3.16
MLOGP
2.78
XLogP3
3.7
Consensus LogP
3.21
Log S (ESOL)
-2.52
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.37
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.33
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)
-1.62

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

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