CAS RN: 29054-08-8
ISOBUTYRIC-D6 ACID
Product Availability
Choose a grade to view its available package options.
3 package records2 with current stock1 grade group
- Product code: SSC-131271
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: 1g
- 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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
29054-08-8 / 2-methylpropanoic acid
Basic Information
CAS
29054-08-8
Multi CAS
Yes
Molecular Formula
C4H8O2
Molecular Weight
88.110000
Exact Mass
88.052429
InChI
InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)
InChIKey
KQNPFQTWMSNSAP-UHFFFAOYSA-N
Physical Properties
Melting Point
-51 °F (USCG, 1999)
-47 °C
-46 °C
Boiling Point
309 °F at 760 mmHg (USCG, 1999)
152-155 °C at 760 mm Hg
152-155 °C
Density
0.949 at 68 °F (USCG, 1999) - Less dense than water; will float
0.950 at 20 °C/4 °C
Relative density (water = 1): 0.95
0.944-0.948
Physical Description
Isobutyric acid appears as a colorless liquid with a light odor of rancid butter. Corrosive to metals and tissue.
Liquid
Colorless liquid; [Hawley] Pungent odor, but not as unpleasant as butyric acid; [Merck Index]
COLOURLESS LIQUID WITH CHARACTERISTIC ODOUR.
colourless liquid with a strong penetrating odour of rancid butter
Appearance
Colorless liquid
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
6
Fraction Csp3
0.75
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
22.47
TPSA
37.3
LogP / Solubility
WLOGP
0.73
MLOGP
0.63
XLogP3
0.8
Consensus LogP
0.72
Log S (ESOL)
-0.78
Class (ESOL)
Very soluble
Log S (Ali)
-0.81
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.96
Class (SILICOS-IT)
Very 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)
-2.74
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
