[email protected]
CAS 16436-00-3 n-Octyl Acetoacetate molecular structure lightbox
CAS RN: 16436-00-3

n-Octyl Acetoacetate

Product Availability

Choose a grade to view its available package options.

2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20260329 25ml In stock Inquiry
Batchno.20250514 5ml In stock Inquiry
  • Product code: SSC-071791
GET A QUOTE
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: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
Request Bulk Quote

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 16436-00-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
25ml ≥95% 0 Out of Stock Shenzhen Inquiry

16436-00-3 / octyl 3-oxobutanoate

Standard CAS: 16436-00-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
16436-00-3
Multi CAS
No
Molecular Formula
C12H22O3
Molecular Weight
214.300000
Exact Mass
214.156895
SMILES
CCCCCCCCOC(=O)CC(=O)C
InChI
InChI=1S/C12H22O3/c1-3-4-5-6-7-8-9-15-12(14)10-11(2)13/h3-10H2,1-2H3
InChIKey
IKYDDBGYKFPTGF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.83
Rotatable bonds
9
H-bond acceptors
3
Molar refractivity
59.63
TPSA
43.37

LogP / Solubility

WLOGP
2.87
MLOGP
2.53
XLogP3
3.3
Consensus LogP
2.9
Log S (ESOL)
-2.38
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.39
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.51
Class (SILICOS-IT)
Slightly 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)
-1.99

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
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

Customers Also Viewed

Get In Touch

Contact Us