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CAS 14794-32-2 Ethyl 6-(Chloroformyl)hexanoate molecular structure lightbox
CAS RN: 14794-32-2

Ethyl 6-(Chloroformyl)hexanoate

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2 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260421 1g In stock Shanghai Inquiry
Batchno.20250225 5g Out of stock 8-10 business days Inquiry
  • Product code: ICTC1414
  • Purity/Analytical Methods: >97.0%(T)
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14794-32-2 / ethyl 7-chloro-7-oxoheptanoate

Standard CAS: 14794-32-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
14794-32-2
Multi CAS
No
Molecular Formula
C9H15ClO3
Molecular Weight
206.660000
Exact Mass
206.070972
SMILES
CCOC(=O)CCCCCC(=O)Cl
InChI
InChI=1S/C9H15ClO3/c1-2-13-9(12)7-5-3-4-6-8(10)11/h2-7H2,1H3
InChIKey
NYZNYLOIPHDFKS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.78
Rotatable bonds
7
H-bond acceptors
3
Molar refractivity
50.58
TPSA
43.37

LogP / Solubility

WLOGP
2.27
MLOGP
1.99
XLogP3
2.2
Consensus LogP
2.15
Log S (ESOL)
-2.09
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.89
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.72
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
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H290 (20%): May be corrosive to metals [Warning Corrosive to Metals] H314 (20%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H315 (80%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (20%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H319 (80%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P234, P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P332+P317, P337+P317, P362+P364, P363, P390, P403+P233, P405, P406, and P501

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