4-Pentylbenzoic Acid - CAS 26311-45-5
Catalog: |
BB019234 |
Product Name: |
4-Pentylbenzoic Acid |
CAS: |
26311-45-5 |
Synonyms: |
4-pentylbenzoic acid; 4-pentylbenzoic acid |
IUPAC Name: | 4-pentylbenzoic acid |
Description: | 4-Pentylbenzoic Acid (CAS# 26311-45-5) is a useful research chemical. |
Molecular Weight: | 192.25 |
Molecular Formula: | C12H16O2 |
Canonical SMILES: | CCCCCC1=CC=C(C=C1)C(=O)O |
InChI: | InChI=1S/C12H16O2/c1-2-3-4-5-10-6-8-11(9-7-10)12(13)14/h6-9H,2-5H2,1H3,(H,13,14) |
InChI Key: | CWYNKKGQJYAHQG-UHFFFAOYSA-N |
Boiling Point: | 260.7 °C (746 mmHg) |
Purity: | 99 % |
Density: | 1.043 g/cm3 |
Appearance: | Crystals |
MDL: | MFCD00002572 |
LogP: | 3.11750 |
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 |
21582881 | 20090617 | 5-(4-Pentyl-phen-yl)-1,3,4-thia-diazol-2-amine | Acta crystallographica. Section E, Structure reports online |
Complexity: | 169 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 192.115029749 |
Formal Charge: | 0 |
Heavy Atom Count: | 14 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 192.115029749 |
Rotatable Bond Count: | 5 |
Topological Polar Surface Area: | 37.3 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 4.5 |
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