4-Ethylphenylglyoxal Hydrate - CAS 1171381-90-0
Catalog: |
BB063259 |
Product Name: |
4-Ethylphenylglyoxal Hydrate |
CAS: |
1171381-90-0 |
Synonyms: |
4-Ethylphenylglyoxal hydrate; 2-(4-Ethylphenyl)-2-oxoacetaldehyde hydrate; 2-(4-ethylphenyl)-2-oxoacetaldehyde; hydrate; (4-Ethylphenyl)glyoxal hydrate |
IUPAC Name: | 2-(4-ethylphenyl)-2-oxoacetaldehydehydrate |
Molecular Weight: | 162.19 + 18.02 |
Molecular Formula: | C10H10O2·H2O |
Canonical SMILES: | CCC1=CC=C(C=C1)C(=O)C=O.O |
InChI: | InChI=1S/C10H10O2.H2O/c1-2-8-3-5-9(6-4-8)10(12)7-11/h3-7H,2H2,1H31H2 |
InChI Key: | QFDCQUPYEYQFJM-UHFFFAOYSA-N |
Complexity: | 167 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 2 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 180.078644241 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 180.078644241 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 35.1Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
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