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CAS 13562-84-0 Hexyl Acetoacetate molecular structure lightbox
CAS RN: 13562-84-0

Hexyl Acetoacetate

Product Availability

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2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20251020 25ml In stock Inquiry
Batchno.20260119 5ml In stock Inquiry
  • Product code: SSC-044146
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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: ≥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 13562-84-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
25ml ≥97% 0 Out of Stock Beijing Inquiry

13562-84-0 / hexyl 3-oxobutanoate

Standard CAS: 13562-84-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
13562-84-0
Multi CAS
No
Molecular Formula
C10H18O3
Molecular Weight
186.250000
Exact Mass
186.125594
SMILES
CCCCCCOC(=O)CC(=O)C
InChI
InChI=1S/C10H18O3/c1-3-4-5-6-7-13-10(12)8-9(2)11/h3-8H2,1-2H3
InChIKey
QNZLAXONNWOLJY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.8
Rotatable bonds
7
H-bond acceptors
3
Molar refractivity
50.4
TPSA
43.37

LogP / Solubility

WLOGP
2.09
MLOGP
1.84
XLogP3
2.2
Consensus LogP
2.04
Log S (ESOL)
-1.85
Class (ESOL)
Soluble
Log S (Ali)
-2.6
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.44
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)
-2.37

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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