Mesitylacetic acid - CAS 4408-60-0
Catalog: |
BB025520 |
Product Name: |
Mesitylacetic acid |
CAS: |
4408-60-0 |
Synonyms: |
2-(2,4,6-trimethylphenyl)acetic acid |
IUPAC Name: | 2-(2,4,6-trimethylphenyl)acetic acid |
Description: | Mesitylacetic acid (CAS# 4408-60-0) is a useful research chemical. |
Molecular Weight: | 178.23 |
Molecular Formula: | C11H14O2 |
Canonical SMILES: | CC1=CC(=C(C(=C1)C)CC(=O)O)C |
InChI: | InChI=1S/C11H14O2/c1-7-4-8(2)10(6-11(12)13)9(3)5-7/h4-5H,6H2,1-3H3,(H,12,13) |
InChI Key: | CQWMQAKKAHTCSC-UHFFFAOYSA-N |
Boiling Point: | 312.9 °C at 760 mmHg |
Density: | 1.075 g/cm3 |
Appearance: | White or cream powder |
MDL: | MFCD00014368 |
LogP: | 2.23890 |
GHS Hazard Statement: | H302 (16.67%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
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PMID | Publication Date | Title | Journal |
21580144 | 20091204 | 2-mesitylacetic Acid | Acta crystallographica. Section E, Structure reports online |
Complexity: | 177 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 178.099379685 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 178.099379685 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 37.3 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.5 |
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