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: 1g, 5g, 10g
- Available purity: ≥97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
19594-40-2 / 2-methylundecan-4-one
Basic Information
CAS
19594-40-2
Multi CAS
No
Molecular Formula
C12H24O
Molecular Weight
184.320000
Exact Mass
184.182715
SMILES
CCCCCCCC(=O)CC(C)C
InChI
InChI=1S/C12H24O/c1-4-5-6-7-8-9-12(13)10-11(2)3/h11H,4-10H2,1-3H3
InChIKey
IEBAJFDSHJYDCK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.92
Rotatable bonds
8
H-bond acceptors
1
Molar refractivity
57.84
TPSA
17.07
LogP / Solubility
WLOGP
3.96
MLOGP
3.48
XLogP3
4.4
Consensus LogP
3.95
Log S (ESOL)
-2.95
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.93
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-5.11
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
1.5
Safety & Transport
Pictogram(s)
Environmental Hazard
GHS Hazard Statements
H411 (100%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P273, P391, and P501
