4-Methyl-valerophenone - CAS 2050-07-9
Catalog: |
BB076015 |
Product Name: |
4-Methyl-valerophenone |
CAS: |
2050-07-9 |
Synonyms: |
4-Methyl-1-phenyl-1-pentanone; 1-Phenyl-4-methylpentan-1-one; 2-Methyl-5-phenylpentan-5-one; 4-Methylpentanophenone; Isocaprophenone; NSC 177472; γ-Methylvalerophenone |
IUPAC Name: | 4-methyl-1-phenylpentan-1-one |
Description: | 4-Methyl-valerophenone is an intermediate used in the synthesis of a-Pyrrolidinoisohexanophenone (Hydrochloride) (P841230), which is a phenone derivative used for research purposes. |
Molecular Weight: | 176.25 |
Molecular Formula: | C12H16O |
Canonical SMILES: | CC(C)CCC(=O)C1=CC=CC=C1 |
InChI: | InChI=1S/C12H16O/c1-10(2)8-9-12(13)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3 |
InChI Key: | WRJZDDJYWWJLIS-UHFFFAOYSA-N |
Solubility: | Chloroform; Dichloromethane; Methanol |
Appearance: | Colorless Oil |
References: | Guo, Z.K., et al. Marine Drugs, 16, 45/1 (2018). |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P333+P313, P362+P364, and P501 |
Signal Word: | Warning |
Complexity: | 155 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 176.12011513 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 1 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 176.12011513 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 17.1Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.2 |
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