Compound: ACETOPHENONE
SMILES: O=C(c1ccccc1)C
InChIKey: KWOLFJPFCHCOCG-UHFFFAOYSA-N
Synonyms: ACETOPHENONE, 98-86-2, 1-Phenylethanone, Phenyl methyl ketone, Methyl phenyl ketone, Acetylbenzene, Hypnone, Ethanone, 1-phenyl-, Benzoyl methide, 1-phenylethan-1-one, Acetophenon, Acetylbenzol, 1-Phenyl-1-ethanone, Benzoylmethide, Acetofenon, Benzene, acetyl-, USAF EK-496, Ketone, methyl phenyl, FEMA No. 2009, DTXSID6021828, RK493WHV10, NSC-7635, DTXCID501828, CHEBI:27632, RefChem:6370, 202-708-7, NSC 98542, NSC-98542, 1-phenyl-ethanone, Acetofenon [Czech], Phenylethanone, RCRA waste number U004, Hypnon, methylphenylketone, phenylmethylketone, NSC 7635, Dymex, Acetophenone-alpha-13C, RCRA waste no. U004, MFCD00008724, AI3-00575, Ketone, methyl phenyl-, CHEMBL274467, FEMA Number 2009, Ethanone-2,2,2-d3,1-phenyl-, CAS-98-86-2, AC0, (2,2,2,-2H3)ACETOPHENONE, CCRIS 1341, HSDB 969, Acetophenone-1,2-13c2,99 atom % 13c, EINECS 202-708-7, UNII-RK493WHV10, Ethanone-2,2,2-d3,1-(phenyl-2,3,4,5,6-d5)-, aceto phenone, aceto-phenone, acetyl-benzen, Acetyl-Benzene, 6-acetophenone, alpha-Acetophenone, Ethanone,1-phenyl, methyl-phenyl ketone, Methyl phenyl-Ketone, nchem.180-comp5, Acetophenone (Standard), 1-Phenylethanone, 9CI, ACETOPHENONE [II], ACETOPHENONE [MI], SCHEMBL736, SCHEMBL737, ACETOPHENONE [FCC], bmse000286, ACETOPHENONE [FHFI], ACETOPHENONE [HSDB], EC 202-708-7, WLN: 1VR, SCHEMBL19961, SCHEMBL26572, Acetophenone, >=98%, FG, SCHEMBL103388, orb1299813, orb3139254, SCHEMBL1322434, SCHEMBL1450855, SCHEMBL1662449, SCHEMBL8170205, 1-Phenylethanone (acetophenone), SCHEMBL13341485, Acetophenone, analytical standard, FEMA 2009, HY-Y0989R, NSC7635, Acetophenone, >=98.0% (GC), Acetophenone, natural, 98%, FG, HMS5084B14, AFA77094, HY-Y0989, STR00017, YWB02259, Tox21_202422, Tox21_300343, Acetophenone, ReagentPlus(R), 99%, BDBM50236986, c0117, EBC-03179, MSK3326-100M, s5528, SBB040241, Acetophenone; Lobeline EP Impurity D, AKOS000119011, MSK3326-1000M, CCG-266074, DB04619, NCGC00248000-01, NCGC00248000-02, NCGC00254370-01, NCGC00259971-01, DA-70496, DB-044220, A0061, Acetophenone Solution in Methanol, 100ug/mL, CS-0015982, NS00010659, ST45054137, Acetophenone Solution in Methanol, 1000ug/mL, EN300-18050, Acetophenone, puriss. p.a., >=99.0% (GC), C07113, D71016, F043319, Q375112, Z57127548, Acetophenone, TraceCERT(R), certified reference material, InChI=1/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H
Theoretical properties:
molecular_formula: C8H8O
molecular_weight: 120.15 g/mol
exact_mass: 120.057514874 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 1
heavy_atom_count: 9
topological_polar_surface_area: 17.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless liquid
color: Colorless liquid
odor: Sweet pungent odor
boiling_point: 395.1 °F at 760 mmHg (USCG, 1999)
melting_point: 67.5 °F (USCG, 1999)
density: 1.028 at 68 °F (USCG, 1999) - Denser than water; will sink
solubility: In water, 6,130 mg/L at 25 °C
flash_point: 180 °F (USCG, 1999)
vapor_pressure: 0.39 [mmHg]
Descriptions:
pubchem: Acetophenone is a methyl ketone that is acetone in which one of the methyl groups has been replaced by a phenyl group. It has a role as a xenobiotic, a photosensitizing agent and an animal metabolite.
chebi: A methyl ketone that is acetone in which one of the methyl groups has been replaced by a phenyl group.
chembl: ACETOPHENONE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Acetophenone is the organic compound with the formula C6H5C(O)CH3. It is the simplest aromatic ketone. This colorless, viscous liquid is a precursor to useful resins and fragrances.