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CAS 815-68-9 TRIACETYLMETHANE molecular structure lightbox
CAS RN: 815-68-9

TRIACETYLMETHANE

  • Product code: starshine_CAS815-68-9
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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: 1g
  • 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 815-68-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g 95%+ 0 Out of Stock Shenzhen Inquiry

815-68-9 / 3-acetylpentane-2,4-dione

Standard CAS: 815-68-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
815-68-9
Multi CAS
Yes
Molecular Formula
C7H10O3
Molecular Weight
142.150000
Exact Mass
142.062994
InChI
InChI=1S/C7H10O3/c1-4(8)7(5(2)9)6(3)10/h7H,1-3H3
InChIKey
AUZFRUHVDNDVJI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.57
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
35.53
TPSA
51.21

LogP / Solubility

WLOGP
0.37
MLOGP
0.32
XLogP3
-0.2
Consensus LogP
0.16
Log S (ESOL)
-0.76
Class (ESOL)
Very soluble
Log S (Ali)
-0.99
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.25
Class (SILICOS-IT)
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)
-3.32

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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