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CAS 29898-25-7 1-Phenylhexan-3-one molecular structure lightbox
CAS RN: 29898-25-7

1-Phenylhexan-3-one

Product Availability

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251223 100g In stock Shandong Inquiry
Batchno.20250124 25g In stock Shanghai, Shandong, Guangdong Inquiry
Batchno.20250902 5g In stock Shanghai, Shandong Inquiry
  • Product code: SSC-133197
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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 29898-25-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥95% 0 Out of Stock Beijing Inquiry

29898-25-7 / 1-phenylhexan-3-one

Standard CAS: 29898-25-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
29898-25-7
Multi CAS
No
Molecular Formula
C12H16O
Molecular Weight
176.250000
Exact Mass
176.120115
InChI
InChI=1S/C12H16O/c1-2-6-12(13)10-9-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3
InChIKey
CWWWHACKSNBBMU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
5
H-bond acceptors
1
Molar refractivity
54.68
TPSA
17.07

LogP / Solubility

WLOGP
2.99
MLOGP
2.63
XLogP3
2.7
Consensus LogP
2.77
Log S (ESOL)
-2.83
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.16
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.89
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)
-1.67

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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