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CAS 3004-93-1 2-METHYLOCTANOIC ACID molecular structure lightbox
CAS RN: 3004-93-1

2-METHYLOCTANOIC ACID

  • Product code: SSC-133628
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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: 0.25g
  • 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 3004-93-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry

3004-93-1 / 2-methyloctanoic acid

Standard CAS: 3004-93-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
3004-93-1
Multi CAS
Yes
Molecular Formula
C9H18O2
Molecular Weight
158.240000
Exact Mass
158.130680
InChI
InChI=1S/C9H18O2/c1-3-4-5-6-7-8(2)9(10)11/h8H,3-7H2,1-2H3,(H,10,11)
InChIKey
YSEQNZOXHCKLOG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.89
Rotatable bonds
6
H-bond acceptors
1
H-bond donors
1
Molar refractivity
45.56
TPSA
37.3

LogP / Solubility

WLOGP
2.68
MLOGP
2.35
XLogP3
3.4
Consensus LogP
2.81
Log S (ESOL)
-2.11
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.79
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.63
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)
-1.78

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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