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CAS 22499-12-3 Benzoin Isobutyl Ether molecular structure lightbox
CAS RN: 22499-12-3

Benzoin Isobutyl Ether

Product Availability

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2 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20251018 100g Out of stock Inquiry
Batchno.20260516 25g Out of stock Inquiry
  • Product code: SSC-110006
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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: 25g
  • 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 22499-12-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥95% 0 Out of Stock Hong Kong Inquiry

22499-12-3 / 2-(2-methylpropoxy)-1,2-diphenylethanone

Standard CAS: 22499-12-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22499-12-3
Multi CAS
No
Molecular Formula
C18H20O2
Molecular Weight
268.300000
Exact Mass
268.146330
SMILES
CC(C)COC(C1=CC=CC=C1)C(=O)C2=CC=CC=C2
InChI
InChI=1S/C18H20O2/c1-14(2)13-20-18(16-11-7-4-8-12-16)17(19)15-9-5-3-6-10-15/h3-12,14,18H,13H2,1-2H3
InChIKey
JMVZGKVGQDHWOI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.28
Rotatable bonds
6
H-bond acceptors
2
Molar refractivity
80.75
TPSA
26.3

LogP / Solubility

WLOGP
4.28
MLOGP
3.78
XLogP3
4.5
Consensus LogP
4.19
Log S (ESOL)
-4.25
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.85
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.68
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.32

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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