Mono(2-ethyl-5-hexenyl) Phthalate - CAS 854538-92-4
Catalog: |
BB059028 |
Product Name: |
Mono(2-ethyl-5-hexenyl) Phthalate |
CAS: |
854538-92-4 |
Synonyms: |
Mono(2-ethyl-5-hexenyl) Ester 1,2-Benzenedicarboxylic Acid; 1-[2-(3-Buten-1-yl)-3-methylpropyl] Ester 1,2-Benzenedicarboxylic Acid |
IUPAC Name: | 2-(2-ethylhex-5-enoxycarbonyl)benzoate |
Molecular Weight: | 276.33 |
Molecular Formula: | C16H20O4 |
Canonical SMILES: | CCC(CCC=C)COC(=O)C1=CC=CC=C1C(=O)[O-] |
InChI: | InChI=1S/C16H20O4/c1-3-5-8-12(4-2)11-20-16(19)14-10-7-6-9-13(14)15(17)18/h3,6-7,9-10,12H,1,4-5,8,11H2,2H3,(H,17,18)/p-1 |
InChI Key: | QXUMWWVRSGNIKF-UHFFFAOYSA-M |
Solubility: | Chloroform, Methanol |
Appearance: | Clear Colorless to Off-White Semi-Solid |
References: | Nuti, F., et al. Bioorg. Med. Chem., 13, 3461 (2005). |
Complexity: | 332 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 275.12833408 |
Formal Charge: | -1 |
Heavy Atom Count: | 20 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 275.12833408 |
Rotatable Bond Count: | 8 |
Topological Polar Surface Area: | 66.4Ų |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 4.1 |
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