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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ＞95% | 0 Out of Stock | Beijing | Inquiry |
67634-00-8 / prop-2-enyl 2-(3-methylbutoxy)acetate
Basic Information
CAS
67634-00-8
Multi CAS
Yes
Molecular Formula
C10H18O3
Molecular Weight
186.250000
Exact Mass
186.125594
InChI
InChI=1S/C10H18O3/c1-4-6-13-10(11)8-12-7-5-9(2)3/h4,9H,1,5-8H2,2-3H3
InChIKey
XCWPXUNHSPOFGV-UHFFFAOYSA-N
Physical Properties
Density
0.941 at 68 °F (NTP, 1992) - Less dense than water; will float
Physical Description
(3-methylbutoxy)acetic acid, 2-propenyl ester is a clear colorless liquid. (NTP, 1992)
Liquid
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.7
Rotatable bonds
7
H-bond acceptors
3
Molar refractivity
51.43
TPSA
35.53
LogP / Solubility
WLOGP
1.78
MLOGP
1.56
XLogP3
2.3
Consensus LogP
1.88
Log S (ESOL)
-1.65
Class (ESOL)
Soluble
Log S (Ali)
-2.37
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.19
Class (SILICOS-IT)
Poorly 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)
-2.59
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
