4-Octylbenzoic acid - CAS 3575-31-3
Catalog: |
BB022752 |
Product Name: |
4-Octylbenzoic acid |
CAS: |
3575-31-3 |
Synonyms: |
4-octylbenzoic acid |
IUPAC Name: | 4-octylbenzoic acid |
Description: | 4-Octylbenzoic acid (CAS# 3575-31-3) is a useful research chemical. |
Molecular Weight: | 234.33 |
Molecular Formula: | C15H22O2 |
Canonical SMILES: | CCCCCCCCC1=CC=C(C=C1)C(=O)O |
InChI: | InChI=1S/C15H22O2/c1-2-3-4-5-6-7-8-13-9-11-14(12-10-13)15(16)17/h9-12H,2-8H2,1H3,(H,16,17) |
InChI Key: | ZQLDNJKHLQOJGE-UHFFFAOYSA-N |
Boiling Point: | 359.9 °C at 760 mmHg |
Purity: | 99 % |
Density: | 1.002 g/cm3 |
Appearance: | Crystals |
MDL: | MFCD00042649 |
LogP: | 4.28780 |
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 |
22137780 | 20120106 | Effect of methanol quality on the ionisation of herbicides, insecticides and fungicides using gradient elution liquid chromatography | Journal of chromatography. A |
Complexity: | 205 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 234.161979940 |
Formal Charge: | 0 |
Heavy Atom Count: | 17 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 234.161979940 |
Rotatable Bond Count: | 8 |
Topological Polar Surface Area: | 37.3 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 6.1 |
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