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CAS 6553-80-6 Isopropyl Cyclohexanecarboxylate molecular structure lightbox
CAS RN: 6553-80-6

Isopropyl Cyclohexanecarboxylate

  • Product code: SSC-175185
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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: 25ml
  • Available purity: ≥98%
  • 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 6553-80-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
25ml ≥98% 0 Out of Stock Hong Kong Inquiry

6553-80-6 / propan-2-yl cyclohexanecarboxylate

Standard CAS: 6553-80-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
6553-80-6
Multi CAS
Yes
Molecular Formula
C10H18O2
Molecular Weight
170.250000
Exact Mass
170.130680
InChI
InChI=1S/C10H18O2/c1-8(2)12-10(11)9-6-4-3-5-7-9/h8-9H,3-7H2,1-2H3
InChIKey
PMQZNGSMBAGPRU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.9
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
47.8
TPSA
26.3

LogP / Solubility

WLOGP
2.52
MLOGP
2.21
XLogP3
3
Consensus LogP
2.58
Log S (ESOL)
-2.35
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.77
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.1
Class (SILICOS-IT)
Poorly 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)
-1.97

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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