CAS RN: 2987-16-8
3,3-Dimethylbutyraldehyde
Product Availability
Choose a grade to view its available package options.
5 package records4 with current stock1 grade group
- Product code: SSC-133121
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: 100g
- 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 |
|---|---|---|---|---|
| 100g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
2987-16-8 / 3,3-dimethylbutanal
Basic Information
CAS
2987-16-8
Multi CAS
Yes
Molecular Formula
C6H12O
Molecular Weight
100.160000
Exact Mass
100.088815
InChI
InChI=1S/C6H12O/c1-6(2,3)4-5-7/h5H,4H2,1-3H3
InChIKey
LTNUSYNQZJZUSY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
7
Fraction Csp3
0.83
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
30.14
TPSA
17.07
LogP / Solubility
WLOGP
1.62
MLOGP
1.41
XLogP3
1.4
Consensus LogP
1.48
Log S (ESOL)
-1.42
Class (ESOL)
Soluble
Log S (Ali)
-1.55
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.78
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)
-2.18
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
