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CAS 10412-98-3 5-Ketohexanenitrile molecular structure lightbox
CAS RN: 10412-98-3

5-Ketohexanenitrile

Product Availability

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5 package records5 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260613 1ml In stock Inquiry
Batchno.20260216 25ml In stock Inquiry
Batchno.20260509 5ml In stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250706 25ml In stock Shanghai, Shandong Inquiry
Batchno.20250217 5ml In stock Shanghai, Shandong, Chongqing Inquiry
  • Product code: SSC-005893
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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: 5g
  • Available purity: ＞97%
  • 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 10412-98-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shanghai Inquiry

10412-98-3 / 5-oxohexanenitrile

5-Oxohexanenitrile | Hexanenitrile, 5-oxo- | 4-Acetylbutyronitrile

Standard CAS: 10412-98-3 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
10412-98-3
Multi CAS
Yes
Molecular Formula
C6H9NO
Molecular Weight
111.140000
Exact Mass
111.068414
SMILES
CC(=O)CCCC#N
InChI
InChI=1S/C6H9NO/c1-6(8)4-2-3-5-7/h2-4H2,1H3
InChIKey
AEVMBQIIZGKQRB-UHFFFAOYSA-N
Synonyms
5-Oxohexanenitrile Hexanenitrile, 5-oxo- 4-Acetylbutyronitrile 5-Oxohexanonitrile DD734N7VC5

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
0.67
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
30.14
TPSA
40.86

LogP / Solubility

WLOGP
1.27
MLOGP
1.11
XLogP3
-0.1
Consensus LogP
0.76
Log S (ESOL)
-1.13
Class (ESOL)
Soluble
Log S (Ali)
-1.39
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.8
Class (SILICOS-IT)
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)
-2.5

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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501

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