Compound: ISOPHORONE
SMILES: O=C1C=C(CC(C1)(C)C)C
InChIKey: HJOVHMDZYOCNQW-UHFFFAOYSA-N
Synonyms: ISOPHORONE, 78-59-1, Isoacetophorone, 3,5,5-Trimethylcyclohex-2-en-1-one, 3,5,5-Trimethyl-2-cyclohexen-1-one, Isoforone, Isoforon, Isooctopherone, Izoforon, alpha-Isophorone, Isophoron, 2-Cyclohexen-1-one, 3,5,5-trimethyl-, 1,1,3-Trimethyl-3-cyclohexene-5-one, 3,5,5-Trimethyl-2-cyclohexenone, NCI-C55618, FEMA No. 3553, 3,5,5-Trimethyl-2-cyclohexen-1-on, 3,5,5-Trimetil-2-cicloesen-1-one, 2BR99VR6WA, EPA Pesticide Chemical Code 047401, 3,5,5-Trimethyl-2-cyclohexene-1-one, ISOACETOPHORON, DTXSID8020759, AI3-00046, NSC-403657, DTXCID40759, CHEBI:34800, 1,3,3-TRIMETHYLCYLOHEXEN-5-ONE, 1,5,5-TRIMETHYL-3-OXOCYCLOHEXENE, alpha-Isophoron, 3,5,5-Trimethyl-2-cyclo-hexen-1-one, RefChem:149734, 201-126-0, 3,5,5-Trimethylcyclohex-2-enone, .alpha.-Isophoron, .alpha.-Isophorone, MFCD00001584, 3,5,5-Trimethylcyclohexenone, Isophorone, 97%, NSC 403657, NSC4881, 3,5,5-Trimethylcyclohexen-2-one-1, 3,3,5-Trimethyl-2-cyclohexen-1-one, Izoforon [Polish], 3,5-Trimethyl-2-cyclohexenone, Isoforone [Italian], Caswell No. 506, 3,5-Trimetil-2-cicloesen-1-one, 3,5-Trimethyl-2-cyclohexen-1-one, 1,3-Trimethyl-3-cyclohexene-5-one, 3,5-Trimethyl-2-cyclohexene-1-one, WLN: L6V BUTJ C1 D1 D1, 2-Cyclohexen-1-one,5,5-trimethyl-, CAS-78-59-1, CCRIS 1353, HSDB 619, ISOPHORONE, REAG, EINECS 201-126-0, 3,5-Trimethyl-2-cyclohexen-1-on (GERMAN, DUTCH), UNII-2BR99VR6WA, BRN 1280721, a-Isophorone, alpha-isophorene, 3,5,5-Trimethylcyclohexen one, alpha -isophoron, alpha -isophorone, 3,5,5-Trimetil-2-cicloesen-1-one [Italian], nchem.180-comp3, 3,5,5-Trimethyl-2-cyclohexen-1-on [German, Dutch], 1,5,5-Trimethyl-1-cyclohexen-3-one, ISOPHORONE [MI], ISOPHORONE [FHFI], ISOPHORONE [HSDB], EC 201-126-0, SCHEMBL22522, Isophorone, >=97%, FG, 4-07-00-00165 (Beilstein Handbook Reference), BIDD:ER0627, Isophorone, analytical standard, orb1301599, orb3025436, CHEMBL1882894, FEMA 3553, 3,5,5-trimethyl-cyclohex-2-enone, HY-Y0932, NSC-4881, Tox21_202312, Tox21_300050, BBL027346, NSC403657, s2998, STK801792, AKOS000120392, AKOS025243269, 3,5,5-trimethylcyclohex-2-ene-1-one, 3,5,5-trimethylcyclohexa-2-en-1-one, EBC-151165, MSK001043-100M, 3,3,5-trimethyl-cyclohex-5-en-1-one, 3,5,5-trimethyl-cyclohex-2-en-1-one, 1,1, 3-Trimethyl-3-cyclohexene-5-one, 3,5, 5-Trimethyl-2-cyclohexene-1-one, MSK001043-1000M, NCGC00164006-01, NCGC00164006-02, NCGC00164006-03, NCGC00254115-01, NCGC00259861-01, 3,3,5-trimethyl-cyclohex-5 -en-1-one, AC-10580, DA-64558, FI180271, SY010762, VS-08530, Isophorone Solution in Methanol, 100ug/mL, Isophorone, Vetec(TM) reagent grade, 97%, CS-0015924, I0151, Isophorone Solution in Methanol, 1000ug/mL, NS00005755, ST50330654, EN300-20384, D72515, F094564, Q415519, Isoacetophorone; 3,5,5-trimethylcyclohex-2-en-1-one, F0001-2053, Z104477948, InChI=1/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H
Theoretical properties:
molecular_formula: C9H14O
molecular_weight: 138.21 g/mol
exact_mass: 138.104465066 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 10
topological_polar_surface_area: 17.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Water-white liquid
color: Water-white liquid
odor: Peppermint-like odor
boiling_point: 419.4 °F at 760 mmHg (NTP, 1992)
melting_point: 18 °F (NTP, 1992)
density: 0.921 at 77 °F (USCG, 1999) - Less dense than water; will float
solubility: 0.1 to 1 mg/mL at 64 °F (NTP, 1992)
flash_point: 184 °F (NTP, 1992)
vapor_pressure: 0.2 mmHg at 68 °F ; 1 mmHg at 100 °F (NTP, 1992)
Descriptions:
pubchem: Isophorone is a cyclic ketone, the structure of which is that of cyclohex-2-en-1-one substituted by methyl groups at positions 3, 5 and 5. It has a role as a solvent and a plant metabolite. It is a cyclic ketone and an enone.
chebi: A cyclic ketone, the structure of which is that of cyclohex-2-en-1-one substituted by methyl groups at positions 3, 5 and 5.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Isophorone is an α,β-unsaturated cyclic ketone.  It is a colorless liquid with a characteristic peppermint-like odor, although commercial samples can appear yellowish. Used as a solvent and as a precursor to polymers, it is produced on a large scale industrially.