4-Methyl-2-propylpentanoic Acid - CAS 178269-53-9
Catalog: |
BB060389 |
Product Name: |
4-Methyl-2-propylpentanoic Acid |
CAS: |
178269-53-9 |
Synonyms: |
4-methyl-2-propylpentanoic acid; 4-methyl-2-propylpentanoicacid |
IUPAC Name: | 4-methyl-2-propylpentanoic acid |
Description: | 4-Methyl-2-propylpentanoic Acid is used in preparation and Esterification of; refrigeration working fluid compounds and refrigerator oils containing branched Fatty Acid Esters. Also, used in preparation of Valproate analogs as neuroprotectants. |
Molecular Weight: | 158.24 |
Molecular Formula: | C9H18O2 |
Canonical SMILES: | CCCC(CC(C)C)C(=O)O |
InChI: | InChI=1S/C9H18O2/c1-4-5-8(9(10)11)6-7(2)3/h7-8H,4-6H2,1-3H3,(H,10,11) |
InChI Key: | CYNQKJPFHUKKSF-UHFFFAOYSA-N |
References: | Akashi, Y., et al. Jpn. Kokai Tokkyo Koho, (2011); Ohuchida, S., et al. Eur. Pat. Appl., (1995). |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501 |
Signal Word: | Danger |
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Complexity: | 119 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 158.130679813 |
Formal Charge: | 0 |
Heavy Atom Count: | 11 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 158.130679813 |
Rotatable Bond Count: | 5 |
Topological Polar Surface Area: | 37.3Ų |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3 |
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