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CAS 5166-53-0 5-Methyl-3-hexen-2-one (contains 5-Methyl-4-hexen-2-one) molecular structure lightbox
CAS RN: 5166-53-0

5-Methyl-3-hexen-2-one (contains 5-Methyl-4-hexen-2-one)

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260204 25ml / 100ml Out of stock 30 business days Inquiry
  • Product code: SSC-158604
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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: 25g
  • 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 5166-53-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥95% 0 Out of Stock Hong Kong Inquiry

5166-53-0 / 5-methylhex-3-en-2-one

Standard CAS: 5166-53-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
5166-53-0
Multi CAS
Yes
Molecular Formula
C7H12O
Molecular Weight
112.170000
Exact Mass
112.088815
InChI
InChI=1S/C7H12O/c1-6(2)4-5-7(3)8/h4-6H,1-3H3
InChIKey
IYMKNYVCXUEFJE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
0.57
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
34.66
TPSA
17.07

LogP / Solubility

WLOGP
1.79
MLOGP
1.56
XLogP3
1.5
Consensus LogP
1.62
Log S (ESOL)
-1.53
Class (ESOL)
Soluble
Log S (Ali)
-1.77
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.11
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)
-2.14

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

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