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CAS 110-41-8 2-METHYLUNDECANAL molecular structure lightbox
CAS RN: 110-41-8

2-METHYLUNDECANAL

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260411 5ml / 25ml / 100ml / 500ml Confirm by inquiry Shanghai, Shandong, Hebei Inquiry
  • Product code: starshine_CAS110-41-8
  • Purity/Analytical Methods: >99.0%
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110-41-8 / 2-methylundecanal

2-Methylundecanal | UNDECANAL, 2-METHYL- | Aldehyde M.N.A.

Standard CAS: 110-41-8 Multi CAS: Yes
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
110-41-8
Multi CAS
Yes
Molecular Formula
C12H24O
Molecular Weight
184.320000
Exact Mass
184.182715
SMILES
CCCCCCCCCC(C)C=O
InChI
InChI=1S/C12H24O/c1-3-4-5-6-7-8-9-10-12(2)11-13/h11-12H,3-10H2,1-2H3
InChIKey
NFAVNWJJYQAGNB-UHFFFAOYSA-N
Synonyms
2-Methylundecanal UNDECANAL, 2-METHYL- Aldehyde M.N.A. Methylnonylacetaldehyde Aldehyde C-12

Physical Properties

Density
0.822-0.830
Physical Description
Dry Powder, Liquid; Liquid Slightly yellow liquid with a fatty odor; colourless to slightly yellow liquid with a fatty odour
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.92
Rotatable bonds
9
H-bond acceptors
1
Molar refractivity
57.84
TPSA
17.07

LogP / Solubility

WLOGP
3.96
MLOGP
3.48
XLogP3
4.9
Consensus LogP
4.11
Log S (ESOL)
-2.88
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.93
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-5.23
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)
-1.03

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)
Irritant Environmental Hazard
Signal
Warning
GHS Hazard Statements
H315 (> 99.9%): Causes skin irritation [Warning Skin corrosion/irritation] H317 (85.7%): May cause an allergic skin reaction [Warning Sensitization, Skin] H319 (11.2%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H400 (84.1%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410 (80%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P261, P264, P264+P265, P272, P273, P280, P302+P352, P305+P351+P338, P321, P332+P317, P333+P317, P337+P317, P362+P364, P391, and P501

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