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 | Shanghai | Inquiry |
29214-60-6 / ethyl 2-acetyloctanoate
Basic Information
CAS
29214-60-6
Multi CAS
Yes
Molecular Formula
C12H22O3
Molecular Weight
214.300000
Exact Mass
214.156895
InChI
InChI=1S/C12H22O3/c1-4-6-7-8-9-11(10(3)13)12(14)15-5-2/h11H,4-9H2,1-3H3
InChIKey
BRGRZPQESQKATK-UHFFFAOYSA-N
Physical Properties
Density
0.934-0.940 (20°)
Physical Description
Clear colourless liquid; Fruity jasmine herbal waxy aroma
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
15
Fraction Csp3
0.83
Rotatable bonds
8
H-bond acceptors
3
Molar refractivity
59.56
TPSA
43.37
LogP / Solubility
WLOGP
2.73
MLOGP
2.4
XLogP3
3.4
Consensus LogP
2.84
Log S (ESOL)
-2.36
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.28
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.27
Class (SILICOS-IT)
Slightly 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
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
Customers Also Viewed
-
Methyl 1-Oxo-1,2,3,4-tetrahydronaphthalene-2-carboxylate
- CAS RN: 7442-52-6
- Product Code: SSC-183876
-
-
-
-
-
