4-Butylbenzoic acid - CAS 20651-71-2
Catalog: |
BB016126 |
Product Name: |
4-Butylbenzoic acid |
CAS: |
20651-71-2 |
Synonyms: |
4-butylbenzoic acid |
IUPAC Name: | 4-butylbenzoic acid |
Description: | 4-Butylbenzoic acid (CAS# 20651-71-2) is a useful research chemical. It is used in the preparation of pyrazolopyridine hydroxamic acid compounds and application thereof. |
Molecular Weight: | 178.23 |
Molecular Formula: | C11H14O2 |
Canonical SMILES: | CCCCC1=CC=C(C=C1)C(=O)O |
InChI: | InChI=1S/C11H14O2/c1-2-3-4-9-5-7-10(8-6-9)11(12)13/h5-8H,2-4H2,1H3,(H,12,13) |
InChI Key: | JFKUBRAOUZEZSL-UHFFFAOYSA-N |
Boiling Point: | 300.2 °C / 760 mmHg |
Melting Point: | 100 °C |
Purity: | > 98.0 % (T) |
Density: | 1.062 g/cm3 |
Appearance: | White to light yellow powder to crystal |
Storage: | Sealed in dry. Room temperature. |
MDL: | MFCD00002571 |
LogP: | 2.72740 |
GHS Hazard Statement: | H302 (83.33%): 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 |
Publication Number | Title | Priority Date |
CN-113214137-A | Aryl ketone peptide deformylase inhibitor and application thereof in antibacterial and antitumor aspects | 20210519 |
CN-112979546-A | Butyrylcholine esterase selective inhibitor and preparation method and application thereof | 20210225 |
CN-111440137-A | 3, 4-benzocoumarin derivative and preparation method and application thereof | 20200428 |
CN-111254457-A | Electrochemical synthesis method of aromatic carboxylic acid and alkyl carboxylic acid | 20200331 |
CN-111254457-B | Electrochemical synthesis method of aromatic carboxylic acid and alkyl carboxylic acid | 20200331 |
PMID | Publication Date | Title | Journal |
22410417 | 20120312 | Synthesis of amino core compounds of galactosyl phytosyl ceramide analogs for developing iNKT-cell inducers | Molecules (Basel, Switzerland) |
22024454 | 20120101 | FT-IR, FT-Raman, NMR and UV-vis spectra, vibrational assignments and DFT calculations of 4-butyl benzoic acid | Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy |
22655237 | 20110101 | Effects of a fluorescent Myosin light chain phosphatase inhibitor on prostate cancer cells | Frontiers in oncology |
17258462 | 20070301 | 3D-QSAR and molecular docking studies of benzaldehyde thiosemicarbazone, benzaldehyde, benzoic acid, and their derivatives as phenoloxidase inhibitors | Bioorganic & medicinal chemistry |
Complexity: | 158 |
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: | 4 |
Topological Polar Surface Area: | 37.3 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 4 |
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