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CAS 1002-43-3 3-METHYLUNDECANE molecular structure lightbox
CAS RN: 1002-43-3

3-METHYLUNDECANE

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2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250915 250mg In stock Shanghai, Shandong Inquiry
Batchno.20250920 50mg In stock Shanghai, Shandong, Hebei Inquiry
  • Product code: starshine_CAS1002-43-3
  • Purity/Analytical Methods: >99.0%
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1002-43-3 / 3-methylundecane

3-METHYLUNDECANE | Undecane, 3-methyl- | 2-Ethyl-decane

Standard CAS: 1002-43-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1002-43-3
Multi CAS
No
Molecular Formula
C12H26
Molecular Weight
170.330000
Exact Mass
170.203451
SMILES
CCCCCCCCC(C)CC
InChI
InChI=1S/C12H26/c1-4-6-7-8-9-10-11-12(3)5-2/h12H,4-11H2,1-3H3
InChIKey
HTZWVZNRDDOFEI-UHFFFAOYSA-N
Synonyms
3-METHYLUNDECANE Undecane, 3-methyl- 2-Ethyl-decane DTXSID40862508 Undecane, 3methyl

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
1
Rotatable bonds
8
Molar refractivity
57.45
TPSA
0.0000

LogP / Solubility

WLOGP
4.78
MLOGP
4.21
XLogP3
6.4
Consensus LogP
5.13
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.41
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.7
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.36

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

Safety & Transport

Pictogram(s)
Health Hazard
Signal
Danger
GHS Hazard Statements
H304 (50%): May be fatal if swallowed and enters airways [Danger Aspiration hazard]
Precautionary Statement Codes
P301+P316, P331, P405, and P501

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