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CAS 105-44-2 4-Methyl-2-pentanone Oxime molecular structure lightbox
CAS RN: 105-44-2

4-Methyl-2-pentanone Oxime

  • Product code: SSC-006778
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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: 25ml
  • 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 105-44-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
25ml ≥95% 0 Out of Stock Shanghai Inquiry

105-44-2 / N-(4-methylpentan-2-ylidene)hydroxylamine

4-Methyl-2-pentanone oxime | Methyl isobutyl ketoxime | 2-PENTANONE, 4-METHYL-, OXIME

Standard CAS: 105-44-2 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
105-44-2
Multi CAS
Yes
Molecular Formula
C6H13NO
Molecular Weight
115.170000
Exact Mass
115.099714
SMILES
CC(C)CC(=NO)C
InChI
InChI=1S/C6H13NO/c1-5(2)4-6(3)7-8/h5,8H,4H2,1-3H3
InChIKey
ZKALVNREMFLWAN-UHFFFAOYSA-N
Synonyms
4-Methyl-2-pentanone oxime Methyl isobutyl ketoxime 2-PENTANONE, 4-METHYL-, OXIME 4-Methylpentan-2-one oxime 2-Methyl-4-pentanone oxime

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
0.83
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
34.35
TPSA
32.59

LogP / Solubility

WLOGP
1.88
MLOGP
1.65
XLogP3
1.5
Consensus LogP
1.68
Log S (ESOL)
-1.61
Class (ESOL)
Soluble
Log S (Ali)
-1.86
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.21
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)
-2.09

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 (92.1%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (93.3%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (93.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, and P501

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