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CAS 996-12-3 2,2-Dimethylhexanal molecular structure lightbox
CAS RN: 996-12-3

2,2-Dimethylhexanal

  • Product code: SSC-213267
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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
  • 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 996-12-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry

996-12-3 / 2,2-dimethylhexanal

Standard CAS: 996-12-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
996-12-3
Multi CAS
No
Molecular Formula
C8H16O
Molecular Weight
128.210000
Exact Mass
128.120115
InChI
InChI=1S/C8H16O/c1-4-5-6-8(2,3)7-9/h7H,4-6H2,1-3H3
InChIKey
PGEITMLMCONAGQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.88
Rotatable bonds
4
H-bond acceptors
1
Molar refractivity
39.37
TPSA
17.07

LogP / Solubility

WLOGP
2.4
MLOGP
2.1
XLogP3
2.6
Consensus LogP
2.37
Log S (ESOL)
-1.88
Class (ESOL)
Soluble
Log S (Ali)
-2.35
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.97
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)
-1.8

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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