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CAS 589-59-3 Isobutyl Isovalerate molecular structure lightbox
CAS RN: 589-59-3

Isobutyl Isovalerate

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260414 25ml / 100ml / 500ml / 2.5L Confirm by inquiry Shanghai, Guangdong Inquiry
  • Product code: SSC-167264
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 25ml, 100ml, 500ml
  • Available purity: ≥98%
  • Inventory rows with stock: 2
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 589-59-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
25ml ≥98% 5 In Stock Shenzhen Inquiry
100ml ≥98% 5 In Stock Shanghai Inquiry
500ml ≥98% 0 Out of Stock Shenzhen Inquiry

589-59-3 / 2-methylpropyl 3-methylbutanoate

Standard CAS: 589-59-3 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
589-59-3
Multi CAS
No
Molecular Formula
C9H18O2
Molecular Weight
158.240000
Exact Mass
158.130680
InChI
InChI=1S/C9H18O2/c1-7(2)5-9(10)11-6-8(3)4/h7-8H,5-6H2,1-4H3
InChIKey
KEBDNKNVCHQIJU-UHFFFAOYSA-N

Physical Properties

Boiling Point
168.50 °C. @ 760.00 mm Hg
Density
0.850-0.854
Physical Description
colourless to pale yellow liquid
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.89
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
45.25
TPSA
26.3

LogP / Solubility

WLOGP
2.23
MLOGP
1.96
XLogP3
2.7
Consensus LogP
2.3
Log S (ESOL)
-1.96
Class (ESOL)
Soluble
Log S (Ali)
-2.47
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.02
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)
-2.1

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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