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CAS 564-04-5 2,2-DIMETHYL-3-PENTANONE molecular structure lightbox
CAS RN: 564-04-5

2,2-DIMETHYL-3-PENTANONE

  • Product code: SSC-164361
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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: 0.25g, 1g, 5g
  • 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 564-04-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

564-04-5 / 2,2-dimethylpentan-3-one

Standard CAS: 564-04-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
564-04-5
Multi CAS
No
Molecular Formula
C7H14O
Molecular Weight
114.190000
Exact Mass
114.104465
InChI
InChI=1S/C7H14O/c1-5-6(8)7(2,3)4/h5H2,1-4H3
InChIKey
VLNUTKMHYLQCQB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
0.86
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
34.75
TPSA
17.07

LogP / Solubility

WLOGP
2.01
MLOGP
1.76
XLogP3
1.8
Consensus LogP
1.86
Log S (ESOL)
-1.75
Class (ESOL)
Soluble
Log S (Ali)
-1.95
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.19
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)
-1.99

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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