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CAS 96017-59-3 2-Hexyl-4-pentynoic Acid molecular structure lightbox
CAS RN: 96017-59-3

2-Hexyl-4-pentynoic Acid

Product Availability

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5 package records4 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251215 1g Out of stock Inquiry
Batchno.20250427 5g In stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250403 100mg In stock Shanghai Inquiry
Batchno.20250708 1g In stock Shanghai Inquiry
Batchno.20250909 250mg In stock Shanghai Inquiry
  • Product code: SSC-211824
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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: 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 96017-59-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

96017-59-3 / 2-prop-2-ynyloctanoic acid

Standard CAS: 96017-59-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
96017-59-3
Multi CAS
Yes
Molecular Formula
C11H18O2
Molecular Weight
182.260000
Exact Mass
182.130680
InChI
InChI=1S/C11H18O2/c1-3-5-6-7-9-10(8-4-2)11(12)13/h2,10H,3,5-9H2,1H3,(H,12,13)
InChIKey
DUQSBRQHALCSLC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.73
Rotatable bonds
7
H-bond acceptors
1
H-bond donors
1
Molar refractivity
53.33
TPSA
37.3

LogP / Solubility

WLOGP
2.68
MLOGP
2.36
XLogP3
3.4
Consensus LogP
2.81
Log S (ESOL)
-2.2
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.99
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.91
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)
-1.93

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
2

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