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: 100g
- 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 |
|---|---|---|---|---|
| 100g | ≥98% | 0 Out of Stock | Beijing | Inquiry |
698-76-0 / 5-butyloxolan-2-one
Basic Information
CAS
698-76-0
Multi CAS
Yes
Molecular Formula
C8H14O2
Molecular Weight
142.200000
Exact Mass
142.099380
InChI
InChI=1S/C8H14O2/c1-2-3-4-7-5-6-8(9)10-7/h7H,2-6H2,1H3
InChIKey
IPBFYZQJXZJBFQ-UHFFFAOYSA-N
Physical Properties
Boiling Point
234.00 °C. @ 760.00 mm Hg
Density
0.970-0.980
Physical Description
Liquid
Colorless liquid;
colourless to slightly yellow liquid with a sweet, coconut, fruity odour
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.88
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
38.64
TPSA
26.3
LogP / Solubility
WLOGP
1.88
MLOGP
1.65
XLogP3
1.6
Consensus LogP
1.71
Log S (ESOL)
-1.71
Class (ESOL)
Soluble
Log S (Ali)
-2.08
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.51
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)
-2.25
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
