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: 5ml
- 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 |
|---|---|---|---|---|
| 5ml | ≥98% | 0 Out of Stock | Hong Kong | Inquiry |
819-97-6 / butan-2-yl butanoate
Basic Information
CAS
819-97-6
Multi CAS
No
Molecular Formula
C8H16O2
Molecular Weight
144.210000
Exact Mass
144.115030
InChI
InChI=1S/C8H16O2/c1-4-6-8(9)10-7(3)5-2/h7H,4-6H2,1-3H3
InChIKey
QJHDFBAAFGELLO-UHFFFAOYSA-N
Physical Properties
Physical Description
Clear, colorless liquid.
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.88
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
40.75
TPSA
26.3
LogP / Solubility
WLOGP
2.13
MLOGP
1.87
XLogP3
2.5
Consensus LogP
2.17
Log S (ESOL)
-1.81
Class (ESOL)
Soluble
Log S (Ali)
-2.28
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.84
Class (SILICOS-IT)
Moderately 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)
-2.09
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
