2-Ethylhexanoic Acid - CAS 149-57-5
Catalog: |
BB065691 |
Product Name: |
2-Ethylhexanoic Acid |
CAS: |
149-57-5 |
Synonyms: |
α-Ethyl-caproic Acid; (±)-2-Ethylhexanoic Acid; 2-Butylbutanoic Acid; 2-Ethyl-1-hexanoic Acid; 2-Ethylcaproic Acid; 2-Ethylhexanoic Acid; 2-Ethylhexoic Acid; 3-Heptanecarboxylic Acid; Butylethylacetic Acid; Ethylhexanoic Acid; NSC 8881 |
IUPAC Name: | 2-ethylhexanoic acid |
Description: | 2-Ethylhexanoic Acid is used in biological studies as flavor precursor extraction from different grape varieties and its effect on wine aroma during alcohol fermentation |
Molecular Weight: | 144.21 |
Molecular Formula: | C8H16O2 |
Canonical SMILES: | CCCCC(CC)C(=O)O |
InChI: | InChI=1S/C8H16O2/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10) |
InChI Key: | OBETXYAYXDNJHR-UHFFFAOYSA-N |
Boiling Point: | 442 °F at 760 mmHg |
Melting Point: | -117 °F |
Flash Point: | 260 °F |
Density: | 0.903 |
Solubility: | Chloroform, Ethyl Acetate (Slightly) |
Appearance: | Colourless Oil |
Storage: | 4°C |
References: | Loscos, N., et al. J. Agric. Food Chem., 55, 6674 (2007). |
Refractive Index: | 1.4241 at 20 °C/D |
GHS Hazard Statement: | H361 (93.64%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity] |
Precautionary Statement: | P203, P280, P318, P405, and P501 |
Signal Word: | Warning |
Complexity: | 99.4 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 144.115029749 |
Formal Charge: | 0 |
Heavy Atom Count: | 10 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 144.115029749 |
Rotatable Bond Count: | 5 |
Topological Polar Surface Area: | 37.3Ų |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.6 |
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