1-(4-tert-butylphenyl)ethan-1-one

• ChemBase ID: 9900
• Molecular Formular: C12H16O
• Molecular Mass: 176.25484
• Monoisotopic Mass: 176.12011513
• SMILES: C(c1ccc(C(=O)C)cc1)(C)(C)C
• Canonical SMILES: CC(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C12H16O/c1-9(13)10-5-7-11(8-6-10)12(2,3)4/h5-8H,1-4H3
• InChIKey: UYFJYGWNYQCHOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-tert-butylphenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-tert-butylphenyl)ethanone
• Synonyms: 4'-tert-Butylacetophenone; 1-[4-(tert-butyl)phenyl]ethan-1-one; 1-[4-(tert-Butyl)phenyl]ethan-1-one; 4'-(tert-Butyl)acetophenone; 4′-tert-Butylacetophenone; 1-[4-(1,1-Dimethylethyl)phenyl]ethanone; 1-(4-tert-Butylphenyl)ethanone; 4-tert-Butylphenyl Methyl Ketone; NSC 826; 4-tert-Butylacetophenone; 4'-tert-Butylacetophenone; 4′-叔丁基苯乙酮; 4'-叔丁基苯乙酮

Database IDs

• CAS Number: 943-27-1
• EC Number: 213-399-3
• MDL Number: MFCD00017256
• PubChem SID: 160973207; 24861930
• PubChem CID: 13669

CALCULATED PROPERTIES

• Acid pKa: 16.203903
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0759497
• LogD (pH = 7.4): 3.0759497
• Log P: 3.0759497
• Molar Refractivity: 55.1267 cm^3
• Polarizability: 21.375366 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Clear Colorless Oil
• Melting Point: 17-18 °C (dimorphic)(lit.); 17-18°C; 17-18°C (dimorphic)
• Boiling Point: 107-108 °C/5 mmHg(lit.); 107-108°C/5mm; 107-108°C/5mm
• Flash Point: >100°C(212°F); 30 °C; 30°C; 86 °F
• Density: 0.964; 0.964 g/mL at 25 °C(lit.)
• Refractive Index: 1.5200; n20/D 1.52(lit.)

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Flammable/Irritant; IRRITANT, FLAMMABLE
• UN Number: 1224
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• Safety Statements: 16-29-33
• TSCA Listed: true; 是
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1224 3/PG 3

Product Information

• Purity: 97%; 98%
• Linear Formula: (CH3)3CC6H4COCH3

DETAILS

Sigma Aldrich - 357642

Packaging
5 g in glass bottle

Toronto Research Chemicals - B690505

4-tert-Butylacetophenone is an impurity arising in the synthesis of Ebastine (E320000). Ebastine impurity B.