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CAS 2445-67-2 ISO-BUTYL-2-METHYLBUTYRATE molecular structure lightbox
CAS RN: 2445-67-2

ISO-BUTYL-2-METHYLBUTYRATE

  • Product code: SSC-118931
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 100g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 2445-67-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g ≥95% 0 Out of Stock Shenzhen Inquiry

2445-67-2 / 2-methylpropyl 2-methylbutanoate

Standard CAS: 2445-67-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2445-67-2
Multi CAS
No
Molecular Formula
C9H18O2
Molecular Weight
158.240000
Exact Mass
158.130680
SMILES
CCC(C)C(=O)OCC(C)C
InChI
InChI=1S/C9H18O2/c1-5-8(4)9(10)11-6-7(2)3/h7-8H,5-6H2,1-4H3
InChIKey
NWZQCEQAPBRMFX-UHFFFAOYSA-N

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
2.8
Consensus LogP
2.33
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
2

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