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CAS 13562-81-7 3-Pentyl Acetoacetate molecular structure lightbox
CAS RN: 13562-81-7

3-Pentyl Acetoacetate

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251020 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-044145
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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 13562-81-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
25ml ≥97% 0 Out of Stock Beijing Inquiry

13562-81-7 / pentan-3-yl 3-oxobutanoate

Standard CAS: 13562-81-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
13562-81-7
Multi CAS
No
Molecular Formula
C9H16O3
Molecular Weight
172.220000
Exact Mass
172.109944
SMILES
CCC(CC)OC(=O)CC(=O)C
InChI
InChI=1S/C9H16O3/c1-4-8(5-2)12-9(11)6-7(3)10/h8H,4-6H2,1-3H3
InChIKey
PFTIWTQFHWICDR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.78
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
45.76
TPSA
43.37

LogP / Solubility

WLOGP
1.7
MLOGP
1.49
XLogP3
1.8
Consensus LogP
1.66
Log S (ESOL)
-1.65
Class (ESOL)
Soluble
Log S (Ali)
-2.2
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.79
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)
-2.57

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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