CAS RN: 104954-58-7
Methyl 6-Acetoxyhexanoate
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260502 | 1g / 5g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: ICTA1349
- Purity/Analytical Methods: >98.0%(GC)
104954-58-7 / methyl 6-acetyloxyhexanoate
Methyl 6-Acetoxyhexanoate | 6-Acetoxy-n-caproic acid methyl ester | Methyl 6-acetyloxyhexanoate
Basic Information
CAS
104954-58-7
Multi CAS
No
Molecular Formula
C9H16O4
Molecular Weight
188.220000
Exact Mass
188.104859
SMILES
CC(=O)OCCCCCC(=O)OC
InChI
InChI=1S/C9H16O4/c1-8(10)13-7-5-3-4-6-9(11)12-2/h3-7H2,1-2H3
InChIKey
MFIRVMDIUPRJDB-UHFFFAOYSA-N
Synonyms
Methyl 6-Acetoxyhexanoate
6-Acetoxy-n-caproic acid methyl ester
Methyl 6-acetyloxyhexanoate
methyl 6-(acetyloxy)hexanoate
MFCD00082930
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.78
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
47.12
TPSA
52.6
LogP / Solubility
WLOGP
1.28
MLOGP
1.13
XLogP3
1
Consensus LogP
1.14
Log S (ESOL)
-1.42
Class (ESOL)
Soluble
Log S (Ali)
-2.03
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)
-2.96
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
