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CAS 597-76-2 3-ETHYL-3-HEXANOL molecular structure lightbox
CAS RN: 597-76-2

3-ETHYL-3-HEXANOL

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251007 1g Out of stock 5-7 business days Inquiry
  • Product code: SSC-168236
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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 597-76-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

597-76-2 / 3-ethylhexan-3-ol

Standard CAS: 597-76-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
597-76-2
Multi CAS
Yes
Molecular Formula
C8H18O
Molecular Weight
130.230000
Exact Mass
130.135765
InChI
InChI=1S/C8H18O/c1-4-7-8(9,5-2)6-3/h9H,4-7H2,1-3H3
InChIKey
WNDLTOTUHMHNOC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
1
Rotatable bonds
4
H-bond acceptors
1
H-bond donors
1
Molar refractivity
40.44
TPSA
20.23

LogP / Solubility

WLOGP
2.34
MLOGP
2.05
XLogP3
2.5
Consensus LogP
2.3
Log S (ESOL)
-1.86
Class (ESOL)
Soluble
Log S (Ali)
-2.32
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.93
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)
-1.85

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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