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CAS 779-90-8 1,3,5-TRIACETYLBENZENE molecular structure lightbox
CAS RN: 779-90-8

1,3,5-TRIACETYLBENZENE

Product Availability

Choose a grade to view its available package options.

7 package records7 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250310 100g In stock Shanghai Inquiry
Batchno.20260510 10g In stock Shanghai, Shenzhen, Tianjin Inquiry
Batchno.20260307 1g In stock Shanghai, Shenzhen, Wuhan, Chengdu Inquiry
Batchno.20250317 250mg In stock Shanghai, Chengdu Inquiry
Batchno.20251029 25g In stock Shanghai, Shenzhen Inquiry
Batchno.20250911 500g In stock Shanghai Inquiry
Batchno.20250919 5g In stock Shanghai, Shenzhen, Tianjin, Chengdu Inquiry
  • Product code: SSC-187454
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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: 5g
  • Available purity: >97%
  • 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 779-90-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g >97% 0 Out of Stock Shanghai Inquiry

779-90-8 / 1-(3,5-diacetylphenyl)ethanone

Standard CAS: 779-90-8 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
779-90-8
Multi CAS
Yes
Molecular Formula
C12H12O3
Molecular Weight
204.220000
Exact Mass
204.078644
InChI
InChI=1S/C12H12O3/c1-7(13)10-4-11(8(2)14)6-12(5-10)9(3)15/h4-6H,1-3H3
InChIKey
HSOAIPRTHLEQFI-UHFFFAOYSA-N

Physical Properties

Physical Description
Light yellow powder
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
56.46
TPSA
51.21

LogP / Solubility

WLOGP
2.29
MLOGP
2.02
XLogP3
1
Consensus LogP
1.77
Log S (ESOL)
-2.65
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.89
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.25
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)
-2.34

Drug-likeness / Medicinal Chemistry

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

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