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CAS 865-66-7 2-PENTANONE,3,3,4,4-TETRAME molecular structure lightbox
CAS RN: 865-66-7

2-PENTANONE,3,3,4,4-TETRAME

  • Product code: SSC-195626
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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 865-66-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

865-66-7 / 3,3,4,4-tetramethylpentan-2-one

Standard CAS: 865-66-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
865-66-7
Multi CAS
No
Molecular Formula
C9H18O
Molecular Weight
142.240000
Exact Mass
142.135765
InChI
InChI=1S/C9H18O/c1-7(10)9(5,6)8(2,3)4/h1-6H3
InChIKey
VVCKMVBQLNBXOE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.89
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
43.92
TPSA
17.07

LogP / Solubility

WLOGP
2.65
MLOGP
2.32
XLogP3
2.5
Consensus LogP
2.49
Log S (ESOL)
-2.32
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.64
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.9
Class (SILICOS-IT)
Moderately 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)
-1.71

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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