α,α,α',α'-Tetramethyl-1,3-benzenedipropionic acid - CAS 819050-88-9
Catalog: |
BB036727 |
Product Name: |
α,α,α',α'-Tetramethyl-1,3-benzenedipropionic acid |
CAS: |
819050-88-9 |
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 |
Description: | α,α,α',α'-Tetramethyl-1,3-benzenedipropionic acid (CAS# 819050-88-9) is a useful research chemical. |
Molecular Weight: | 278.34 |
Molecular Formula: | C16H22O4 |
Canonical 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 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/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 |
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PMID | Publication Date | Title | Journal |
18338851 | 20080407 | Diruthenium(II,III) bis(tetramethyl-1,3-benzenedipropionate) as a novel catalyst for tert-butyl hydroperoxide oxygenation | Inorganic chemistry |
Complexity: | 337 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 278.15180918 |
Formal Charge: | 0 |
Heavy Atom Count: | 20 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 278.15180918 |
Rotatable Bond Count: | 6 |
Topological Polar Surface Area: | 74.6 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.3 |
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