Compound: MESITYL OXIDE
SMILES: O=C(C=C(C)C)C
InChIKey: SHOJXDKTYKFBRD-UHFFFAOYSA-N
Synonyms: MESITYL OXIDE, 141-79-7, 4-Methylpent-3-en-2-one, 4-Methyl-3-penten-2-one, Isopropylideneacetone, 3-Penten-2-one, 4-methyl-, Methyl isobutenyl ketone, Isobutenyl methyl ketone, Mesityloxid, Mesityloxyde, Ossido di mesitile, 3-Isohexen-2-one, Oxyde de mesityle, Methyl 2-methyl-1-propenyl ketone, Acetone, isopropylidene-, Methyl 2,2-dimethylvinyl ketone, 2-Methyl-4-oxo-2-pentene, 2-Methyl-2-pentenone-4, 4-Metil-3-penten-2-one, 2,2-Dimethylvinyl methyl ketone, 2-Methyl-2-penten-4-one, 4-Methyl-3-pentene-2-one, 4-Methyl-3-penten-2-on, FEMA No. 3368, FEMA Number 3368, DTXSID1029170, 4-Methyl-3-penten-2-one, 9CI, NSC-38717, 77LAC84669, DTXCID209170, RefChem:811147, 205-502-5, Isopropylidene acetone, NSC 38717, MFCD00008900, 4-methyl-pent-3-en-2-one, (CH3)2C=CHC(=O)CH3, Mesityloxid [German], Mesityloxyde [Dutch], Caswell No. 547, Oxyde de mesityle [French], CAS-141-79-7, Ossido di mesitile [Italian], HSDB 1195, Cilastatin EP Impurity D, EINECS 205-502-5, 4-Metil-3-penten-2-one [Italian], UN1229, EPA Pesticide Chemical Code 052401, BRN 1361550, 4-Methyl-3-penten-2-on [Dutch, German], AI3-07702, 4-Methylpent-3-en-2-one; Mesityl oxide; Cilastatin Sodium Imp. D (EP), UNII-77LAC84669, Mesityl oxide CRS, Mesityloxid(german), Isopropylidene-Acetone, Clopidogrel Impurity 8, Mesityl oxide [UN1229] [Flammable liquid], EC 205-502-5, 2-methylpent-2-en-4-one, MESITYL OXIDE [MI], 1-Methylpent-2-en-4-one, SCHEMBL36528, MESITYL OXIDE [HSDB], orb3029203, SCHEMBL6576388, SCHEMBL8910364, CHEMBL3185916, CHEBI:89993, FEMA 3368, WLN: 1Y1 & U1V1, 4-Methyl-3-penten-2-one, 90%, NSC38717, MESITYL OXIDE (ACETONEDIMER), Tox21_202080, Tox21_303606, LMFA12000030, SBB040870, STL146350, Mesityl oxide, technical grade, 90%, AKOS000118892, AT49356, EBC-627087, FM00482, MSK161222-100B, UN 1229, MSK161222-1000B, NCGC00249161-01, NCGC00257514-01, NCGC00259629-01, 4-Methyl-3-penten-2-one (mesityl oxide), 4-Methyl-3-penten-2-on(DUTCH, GERMAN), 4-METHYL-3-PENTENE-2-ONE [FHFI], M0069, M1340, NS00006985, TEICOPLANIN IMPURITY A [EP IMPURITY], 3-PENTEN,2-ONE,4-METHYL MESITYLOXIDE, EN300-21333, Mesityl oxide [UN1229]  [Flammable liquid], 3-PENTEN,2-ONE,4-METHYL   MESITYLOXIDE, CILASTATIN SODIUM IMPURITY D [EP IMPURITY], F098815, Q425668, 4-Methyl-3-penten-2-one Solution in Acetone, 100ug/mL, 4-Methyl-3-penten-2-one, analytical reference material, Mesityl oxide, 99%, mixture of alpha and beta isomers, 4-Methyl-3-penten-2-one Solution in Acetone, 1000ug/mL, InChI=1/C6H10O/c1-5(2)4-6(3)7/h4H,1-3H, Mesityl oxide, European Pharmacopoeia (EP) Reference Standard, Mesityl Oxide, Pharmaceutical Secondary Standard; Certified Reference Material, Mesityl oxide, suitable for neutral marker for measuring electroosmotic flow (EOF), ~98%
Theoretical properties:
molecular_formula: C6H10O
molecular_weight: 98.14 g/mol
exact_mass: 98.073164938 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 1
heavy_atom_count: 7
topological_polar_surface_area: 17.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Oily, colorless to light-yellow liquid
color: Oily, colorless to light-yellow liquid
odor: ... spearmint ...
boiling_point: 266 °F at 760 mmHg (USCG, 1999)
melting_point: -51 °F (USCG, 1999)
density: 0.853 at 68 °F (USCG, 1999) - Less dense than water; will float
solubility: 3 % (NIOSH, 2024)
flash_point: 73 °F (USCG, 1999)
vapor_pressure: 9 mmHg (NIOSH, 2024)
Descriptions:
pubchem: 4-Methyl-3-penten-2-one, 9CI is an olefinic compound. It is functionally related to an acrylic acid.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Mesityl oxide is a α,β-unsaturated ketone with the formula CH3C(O)CH=C(CH3)2. This compound is a colorless, volatile liquid with a honey-like odor.