CAS RN: 1070-83-3
tert-Butylacetic Acid
Product Availability
Choose a grade to view its available package options.
5 package records5 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260530 | 25g / 100g / 500g / 2.5kg | Confirm by inquiry | Shanghai, Shandong, Chongqing, Hebei | Inquiry |
- Product code: ICTB0826
- Purity/Analytical Methods: >98.0%(GC)(T)
1070-83-3 / 3,3-dimethylbutanoic acid
3,3-DIMETHYLBUTYRIC ACID | 3,3-Dimethylbutanoic acid | tert-Butylacetic acid
Basic Information
CAS
1070-83-3
Multi CAS
Yes
Molecular Formula
C6H12O2
Molecular Weight
116.160000
Exact Mass
116.083730
SMILES
CC(C)(C)CC(=O)O
InChI
InChI=1S/C6H12O2/c1-6(2,3)4-5(7)8/h4H2,1-3H3,(H,7,8)
InChIKey
MLMQPDHYNJCQAO-UHFFFAOYSA-N
Synonyms
3,3-DIMETHYLBUTYRIC ACID
3,3-Dimethylbutanoic acid
tert-Butylacetic acid
Butanoic acid, 3,3-dimethyl-
3,3-dimethyl-butanoic acid
Physical Properties
Physical Description
Liquid; mp = 6-7 deg C; [Merck Index] Stench of an odor
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
0.83
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
31.71
TPSA
37.3
LogP / Solubility
WLOGP
1.51
MLOGP
1.32
XLogP3
1.4
Consensus LogP
1.41
Log S (ESOL)
-1.44
Class (ESOL)
Soluble
Log S (Ali)
-1.6
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.79
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)
-2.36
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Corrosive
Signal
Danger
GHS Hazard Statements
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement Codes
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501
