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 | Beijing | Inquiry |
19329-89-6 / 3-methylbutyl 2-hydroxypropanoate
Basic Information
CAS
19329-89-6
Multi CAS
No
Molecular Formula
C8H16O3
Molecular Weight
160.210000
Exact Mass
160.109944
SMILES
CC(C)CCOC(=O)C(C)O
InChI
InChI=1S/C8H16O3/c1-6(2)4-5-11-8(10)7(3)9/h6-7,9H,4-5H2,1-3H3
InChIKey
CRORGGSWAKIXSA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.88
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
42.09
TPSA
46.53
LogP / Solubility
WLOGP
0.96
MLOGP
0.84
XLogP3
1.6
Consensus LogP
1.13
Log S (ESOL)
-1.17
Class (ESOL)
Soluble
Log S (Ali)
-1.56
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.98
Class (SILICOS-IT)
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)
-3.02
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
Safety & Transport
GHS Hazard Statements
Not Classified
Reported as not meeting GHS hazard criteria by 91 of 92 companies (only 1.1% companies provided GHS information). For more detailed information, please visit ECHA C&L website.
