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: ≥95%
- 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 | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
2308-18-1 / 3-methylbutyl 3-oxobutanoate
Basic Information
CAS
2308-18-1
Multi CAS
No
Molecular Formula
C9H16O3
Molecular Weight
172.220000
Exact Mass
172.109944
SMILES
CC(C)CCOC(=O)CC(=O)C
InChI
InChI=1S/C9H16O3/c1-7(2)4-5-12-9(11)6-8(3)10/h7H,4-6H2,1-3H3
InChIKey
XHRGPLDMNNGHCX-UHFFFAOYSA-N
Physical Properties
Boiling Point
89.00 to 91.00 °C. @ 6.00 mm Hg
Density
0.954 (10°)
Physical Description
colourless liquid; ethereal, fruity, somewhat herbaceous, winey, fermented apple-like odour
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.78
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
45.71
TPSA
43.37
LogP / Solubility
WLOGP
1.55
MLOGP
1.36
XLogP3
1.6
Consensus LogP
1.5
Log S (ESOL)
-1.56
Class (ESOL)
Soluble
Log S (Ali)
-2.09
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.67
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)
-2.67
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
