CAS RN: 75-98-9
Pivalic Acid
Product Availability
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2 package records2 with current stock2 grade groups
- Product code: ICTP0461
- Purity/Analytical Methods: >99.0%(GC)
75-98-9 / 2,2-dimethylpropanoic acid
Basic Information
CAS
75-98-9
Multi CAS
Yes
Molecular Formula
C5H10O2
Molecular Weight
102.130000
Exact Mass
102.068080
InChI
InChI=1S/C5H10O2/c1-5(2,3)4(6)7/h1-3H3,(H,6,7)
InChIKey
IUGYQRQAERSCNH-UHFFFAOYSA-N
Physical Properties
Melting Point
91 to 95 °F (USCG, 1999)
35.5 °C
35 °C
36 °C
Boiling Point
325 to 327 °F at 760 mmHg (USCG, 1999)
163.8 °C
164.00 °C. @ 760.00 mm Hg
164 °C
Density
0.905 at 122 °F (USCG, 1999) - Less dense than water; will float
0.905 at 50 °C
Relative density (water = 1): 0.91
Physical Description
TRIMETHYLACETIC ACID is a colored crystalline solid of low toxicity that is soluble in water, ethyl alcohol and diethyl ether.
Liquid
Colorless to white solid or colorless liquid; [ICSC] White low melting solid; mp = 33-35 deg C;
Solid
COLOURLESS LIQUID OR COLOURLESS-TO-WHITE CRYSTALS WITH PUNGENT ODOUR.
Appearance
Colorless cyrstals
Needles
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
7
Fraction Csp3
0.8
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
27.09
TPSA
37.3
LogP / Solubility
WLOGP
1.12
MLOGP
0.97
XLogP3
1.5
Consensus LogP
1.2
Log S (ESOL)
-1.18
Class (ESOL)
Soluble
Log S (Ali)
-1.2
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.25
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)
-2.55
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
