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CAS 10226-30-9 6-Chloro-2-hexanone molecular structure lightbox
CAS RN: 10226-30-9

6-Chloro-2-hexanone

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260327 100ml In stock Hebei Inquiry
Batchno.20260525 25ml In stock Shanghai, Hebei Inquiry
Batchno.20251117 5ml In stock Shanghai Inquiry
  • Product code: ICTC1333
  • Purity/Analytical Methods: >97.0%(GC)
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10226-30-9 / 6-chlorohexan-2-one

6-Chloro-2-hexanone | 6-Chlorohexan-2-one | 2-Hexanone, 6-chloro-

Standard CAS: 10226-30-9 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
10226-30-9
Multi CAS
Yes
Molecular Formula
C6H11ClO
Molecular Weight
134.600000
Exact Mass
134.049843
SMILES
CC(=O)CCCCCl
InChI
InChI=1S/C6H11ClO/c1-6(8)4-2-3-5-7/h2-5H2,1H3
InChIKey
CMDIDTNMHQUVPE-UHFFFAOYSA-N
Synonyms
6-Chloro-2-hexanone 6-Chlorohexan-2-one 2-Hexanone, 6-chloro- EINECS 233-546-5 DTXSID50144847

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
0.83
Rotatable bonds
4
H-bond acceptors
1
Molar refractivity
35.25
TPSA
17.07

LogP / Solubility

WLOGP
1.98
MLOGP
1.74
XLogP3
1.2
Consensus LogP
1.64
Log S (ESOL)
-1.66
Class (ESOL)
Soluble
Log S (Ali)
-2.1
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.66
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)
-2.13

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] H335 (95%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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