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CAS 2216-33-3 3-Methyloctane molecular structure lightbox
CAS RN: 2216-33-3

3-Methyloctane

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250128 1ml In stock Shanghai, Shandong Inquiry
  • Product code: SSC-106590
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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: 5ml
  • Available purity: ≥99%
  • 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 2216-33-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
5ml ≥99% 0 Out of Stock Shanghai Inquiry

2216-33-3 / 3-methyloctane

Standard CAS: 2216-33-3 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
2216-33-3
Multi CAS
No
Molecular Formula
C9H20
Molecular Weight
128.250000
Exact Mass
128.156501
SMILES
CCCCCC(C)CC
InChI
InChI=1S/C9H20/c1-4-6-7-8-9(3)5-2/h9H,4-8H2,1-3H3
InChIKey
SEEOMASXHIJCDV-UHFFFAOYSA-N

Physical Properties

Physical Description
Clear colorless liquid
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
1
Rotatable bonds
5
Molar refractivity
43.6
TPSA
0.0000

LogP / Solubility

WLOGP
3.61
MLOGP
3.17
XLogP3
4.8
Consensus LogP
3.86
Log S (ESOL)
-2.58
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.22
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.09
Class (SILICOS-IT)
Slightly 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)
-0.94

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
2

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