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CAS 98-53-3 4-tert-Butylcyclohexanone molecular structure lightbox
CAS RN: 98-53-3

4-tert-Butylcyclohexanone

Product Availability

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9 package records9 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260518 100g In stock Inquiry
Batchno.20250203 1g In stock Inquiry
Batchno.20250813 25g In stock Inquiry
Batchno.20260227 500g In stock Inquiry
Batchno.20250313 5g In stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260419 100g In stock Shanghai, Shandong, Guangdong Inquiry
Batchno.20250330 2.5kg In stock Shandong Inquiry
Batchno.20251130 25g In stock Shanghai, Shandong Inquiry
Batchno.20250924 500g In stock Shandong, Guangdong Inquiry
  • Product code: SSC-212449
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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: 100g
  • 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 98-53-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g >97% 0 Out of Stock Shanghai Inquiry

98-53-3 / 4-tert-butylcyclohexan-1-one

Standard CAS: 98-53-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
98-53-3
Multi CAS
No
Molecular Formula
C10H18O
Molecular Weight
154.250000
Exact Mass
154.135765
InChI
InChI=1S/C10H18O/c1-10(2,3)8-4-6-9(11)7-5-8/h8H,4-7H2,1-3H3
InChIKey
YKFKEYKJGVSEIX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.9
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
46.42
TPSA
17.07

LogP / Solubility

WLOGP
2.79
MLOGP
2.45
XLogP3
2.6
Consensus LogP
2.61
Log S (ESOL)
-2.56
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.84
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.98
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)
-1.68

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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