1-Phenyl-1,3-butanedione - CAS 93-91-4
Catalog: |
BB041125 |
Product Name: |
1-Phenyl-1,3-butanedione |
CAS: |
93-91-4 |
Synonyms: |
Benzoylacetone; 1,3-Butanedione, 1-phenyl-; 1-Benzoyl-2-propanone; 1-Benzoylacetone; 1-Methyl-3-phenyl-1,3-propanedione; 1-Phenylbutan-1,3-dione; 2-Acetylacetophenone; 2-Propanone, benzoyl-; 4-Oxo-4-phenylbutan-2-one; 4-Phenyl-2,4-butanedione; Acetoacetophenone; Acetylbenzoylmethane; NSC 100655; NSC 4015; NSC 404283; NSC 405722; NSC 405723; NSC 405724; NSC 83580; NSC 83581; NSC 87898; NSC 88942; NSC 97232; NSC 97233; α-Acetylacetophenone |
IUPAC Name: | 1-phenylbutane-1,3-dione |
Description: | A fluorogenic substrate. |
Molecular Weight: | 162.19 |
Molecular Formula: | C10H10O2 |
Canonical SMILES: | CC(=O)CC(=O)C1=CC=CC=C1 |
InChI: | InChI=1S/C10H10O2/c1-8(11)7-10(12)9-5-3-2-4-6-9/h2-6H,7H2,1H3 |
InChI Key: | CVBUKMMMRLOKQR-UHFFFAOYSA-N |
Boiling Point: | 261.5°C |
Melting Point: | 56°C |
Purity: | ≥95% |
Density: | 1.0560 g/cm3 |
Solubility: | Soluble in DMSO |
Appearance: | Yellowish crystalline flakes or cryst. powder |
Storage: | Store at RT |
MDL: | MFCD00008786 |
LogP: | 1.84840 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
CN-113307753-A | Preparation method of thioether derivative | 20210524 |
CN-113200880-A | Precursor compound containing beta-aminoketone with conjugated structure and preparation method thereof | 20210407 |
CN-112876507-A | Trisubstituted olefin tertiary phosphine compound and preparation method thereof | 20210331 |
CN-112908571-A | Preparation process of flame-retardant wear-resistant cable | 20210115 |
JP-2021066885-A | Adhesive composition and antistatic surface protective film | 20210105 |
PMID | Publication Date | Title | Journal |
26795242 | 20160401 | SENS-IS, a 3D reconstituted epidermis based model for quantifying chemical sensitization potency: Reproducibility and predictivity results from an inter-laboratory study | Toxicology in vitro : an international journal published in association with BIBRA |
22964240 | 20121201 | Spectroscopic investigations of nano-sized titanium(IV) complexes containing electron-rich oxygen-based ligands | Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy |
22885931 | 20121101 | New tetradentate Schiff bases of 2,2-dimethyl-1,3-diaminopropane and acetylacetone derivatives and their vanadyl complexes | Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy |
22387685 | 20120601 | Synthesis and spectral characterization of ternary mixed-vanadyl β-diketonate complexes with Schiff bases | Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy |
22728358 | 20120531 | Reaction of iodonium ylides of 1,3-dicarbonyl compounds with HF reagents | Molecules (Basel, Switzerland) |
Complexity: | 178 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 162.068079557 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 162.068079557 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 34.1 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.6 |
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