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: ≥99%
- 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 | ≥99% | 0 Out of Stock | Shenzhen | Inquiry |
10482-55-0 / 3-methylbutyl (Z)-2-methylbut-2-enoate
3-methylbutyl 2-methylbut-2-enoate | isopentyl 2-methylbut-2-enoate | 3-Methylbutyl 2-methyl-2-butenoate
Basic Information
CAS
10482-55-0
Multi CAS
Yes
Molecular Formula
C10H18O2
Molecular Weight
170.250000
Exact Mass
170.130680
SMILES
C/C=C(/C)\C(=O)OCCC(C)C
InChI
InChI=1S/C10H18O2/c1-5-9(4)10(11)12-7-6-8(2)3/h5,8H,6-7H2,1-4H3/b9-5-
InChIKey
ZARFDQHJMNVNLE-UITAMQMPSA-N
Synonyms
3-methylbutyl 2-methylbut-2-enoate
isopentyl 2-methylbut-2-enoate
3-Methylbutyl 2-methyl-2-butenoate
2-Butenoic acid, 2-methyl-, 3-methylbutyl ester
3-methylbutyl (2Z)-2-methylbut-2-enoate
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.7
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
49.85
TPSA
26.3
LogP / Solubility
WLOGP
2.54
MLOGP
2.23
XLogP3
3
Consensus LogP
2.59
Log S (ESOL)
-2.23
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.79
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.36
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)
-1.95
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
