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: 25ml
- Available purity: ≥98%
- 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.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 25ml | ≥98% | 0 Out of Stock | Hong Kong | Inquiry |
25415-84-3 / 2-ethylhexyl butanoate
Basic Information
CAS
25415-84-3
Multi CAS
No
Molecular Formula
C12H24O2
Molecular Weight
200.320000
Exact Mass
200.177630
SMILES
CCCCC(CC)COC(=O)CCC
InChI
InChI=1S/C12H24O2/c1-4-7-9-11(6-3)10-14-12(13)8-5-2/h11H,4-10H2,1-3H3
InChIKey
LFEQNZNCKDNGRM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.92
Rotatable bonds
8
H-bond acceptors
2
Molar refractivity
59.17
TPSA
26.3
LogP / Solubility
WLOGP
3.55
MLOGP
3.12
XLogP3
4.1
Consensus LogP
3.59
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.76
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.87
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)
-1.42
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
