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CAS 19361-66-1 Hexanoic acid, 2-forMyl-, ethyl ester molecular structure lightbox
CAS RN: 19361-66-1

Hexanoic acid, 2-forMyl-, ethyl ester

  • Product code: SSC-091280
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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 19361-66-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

19361-66-1 / ethyl 2-formylhexanoate

Standard CAS: 19361-66-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
19361-66-1
Multi CAS
No
Molecular Formula
C9H16O3
Molecular Weight
172.220000
Exact Mass
172.109944
SMILES
CCCCC(C=O)C(=O)OCC
InChI
InChI=1S/C9H16O3/c1-3-5-6-8(7-10)9(11)12-4-2/h7-8H,3-6H2,1-2H3
InChIKey
BMMQWCLDJPXNMU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.78
Rotatable bonds
6
H-bond acceptors
3
Molar refractivity
45.71
TPSA
43.37

LogP / Solubility

WLOGP
1.55
MLOGP
1.36
XLogP3
2.1
Consensus LogP
1.67
Log S (ESOL)
-1.49
Class (ESOL)
Soluble
Log S (Ali)
-2.09
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)
-2.67

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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