α,α,α',α'-Tetramethyl-1,3-benzenedipropionic acid
Product Information
Molecular Formula
C16H22O4
Molecular Weight
278.34
Description
α,α,α',α'-Tetramethyl-1,3-benzenedipropionic acid (CAS# 819050-88-9) is a useful research chemical.
Synonyms
3-[3-(2-carboxy-2-methylpropyl)phenyl]-2,2-dimethylpropanoic acid
IUPAC Name
3-[3-(2-carboxy-2-methylpropyl)phenyl]-2,2-dimethylpropanoic acid
SMILES
CC(C)(CC1=CC(=CC=C1)CC(C)(C)C(=O)O)C(=O)O
InChI
InChI=1S/C16H22O4/c1-15(2,13(17)18)9-11-6-5-7-12(8-11)10-16(3,4)14(19)20/h5-8H,9-10H2,1-4H3,(H,17,18)(H,19,20)
InChI Key
BZWQVGTVYGEXTE-UHFFFAOYSA-N
Boiling Point
437.0±25.0 °C (Predicted)
Melting Point
132-136 °C
Purity
> 98.0 % (GC) (T)
Density
1.143±0.06 g/cm3(Predicted)
Appearance
White to light yellow powder to crystal
LogP
2.99320
Safety Information
Hazards
H315:
Causes skin irritation.
H319:
Causes serious eye irritation.
Causes skin irritation.
H319:
Causes serious eye irritation.
Precautionary Statement
P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word
Warning
Computed Properties
XLogP3
3.3
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
6
Exact Mass
278.15180918 g/mol
Monoisotopic Mass
278.15180918 g/mol
Topological Polar Surface Area
74.6Ų
Heavy Atom Count
20
Formal Charge
0
Complexity
337
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
Compound Is Canonicalized
Yes
Patents
| Publication Number | Title | Priority Date |
|---|---|---|
| CN-113149888-A | Hydroxy indolone derivative and preparation method and application thereof | 2021-05-06 |
| CN-112430207-A | Indole derivative and preparation method and application thereof | 2020-10-21 |
| CN-112047871-A | Preparation method of indole compound | 2020-10-14 |
| JP-2022041899-A | Resin composition, resin film and display device | 2020-08-31 |
| JP-2022041900-A | Laminates and display devices | 2020-08-31 |
| JP-2022041901-A | Laminates and display devices | 2020-08-31 |
| WO-2022044822-A1 | Resin composition, resin film, and display device | 2020-08-31 |
| WO-2022044823-A1 | Layered body and display device | 2020-08-31 |
| WO-2022044824-A1 | Layered body and display device | 2020-08-31 |
| JP-2021175793-A | Curable composition, wavelength conversion film, light emitting device and image display device | 2020-04-28 |
Literatures
| PMID | Publication Date | Title | Journal |
|---|---|---|---|
| 18338851 | 2008-04-07 | Diruthenium(II,III) bis(tetramethyl-1,3-benzenedipropionate) as a novel catalyst for tert-butyl hydroperoxide oxygenation | Inorganic chemistry |
