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CAS RN: 19009-56-4
2-METHYL DECANAL
Product Availability
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7 package records6 with current stock2 grade groups
- Product code: starshine_CAS19009-56-4
- Purity/Analytical Methods: >99.0%
19009-56-4 / 2-methyldecanal
Basic Information
CAS
19009-56-4
Multi CAS
No
Molecular Formula
C11H22O
Molecular Weight
170.290000
Exact Mass
170.167065
SMILES
CCCCCCCCC(C)C=O
InChI
InChI=1S/C11H22O/c1-3-4-5-6-7-8-9-11(2)10-12/h10-11H,3-9H2,1-2H3
InChIKey
LBICMZLDYMBIGA-UHFFFAOYSA-N
Physical Properties
Physical Description
Liquid
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.91
Rotatable bonds
8
H-bond acceptors
1
Molar refractivity
53.22
TPSA
17.07
LogP / Solubility
WLOGP
3.57
MLOGP
3.14
XLogP3
4.4
Consensus LogP
3.7
Log S (ESOL)
-2.62
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.54
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.69
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)
-1.22
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
GHS Hazard Statements
Not Classified
Reported as not meeting GHS hazard criteria by 1542 of 1603 companies (only 3.8% companies provided GHS information). For more detailed information, please visit ECHA C&L website.
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