Compound: 2-HEPTANONE
SMILES: O=C(CCCCC)C
InChIKey: CATSNJVOTSVZJV-UHFFFAOYSA-N
Synonyms: 2-HEPTANONE, Heptan-2-one, 110-43-0, Methyl pentyl ketone, Butylacetone, Amyl methyl ketone, Methyl amyl ketone, Methyl n-amyl ketone, n-Amyl methyl ketone, n-Pentyl methyl ketone, Pentyl methyl ketone, Methyl n-pentyl ketone, Ketone, methyl pentyl, Amyl-methyl-cetone, Methyl-amyl-cetone, Ketone C-7, Methyl-n-amylketone, FEMA No. 2544, FEMA Number 2544, DTXSID5021916, 89VVP1B008, NSC-7313, CHEBI:5672, DTXCID601916, methyl-n-amyl ketone, Methyl (n-amyl) ketone, RefChem:25844, 203-767-1, Heptanone, NSC 7313, MFCD00009513, CHEMBL18893, 2-Heptanone (natural), 1-Methylhexanal, Amyl-methyl-cetone [French], Methyl-amyl-cetone [French], CAS-110-43-0, HSDB 1122, EINECS 203-767-1, UN1110, BRN 1699063, UNII-89VVP1B008, AI3-01230, CCRIS 8809, 2-heptenone, 2-Ketoheptane, heptanone-2, methylpentylketone, 2-heptanal, 2-Oxoheptane, 2-Heptanone, 98%, 2-Heptanone, 99%, methyl amyl ketone (mak), 2-HEPTANONE [MI], EC 203-767-1, n-C5H11COCH3, 2-HEPTANONE [FCC], 2-HEPTANONE [FHFI], 2-HEPTANONE [HSDB], SCHEMBL29364, SCHEMBL87729, 4-01-00-03318 (Beilstein Handbook Reference), SCHEMBL125167, SCHEMBL127173, 2-heptanone_GurudeebanSatyavani, SCHEMBL1122991, SCHEMBL1412989, SCHEMBL1580170, SCHEMBL5320877, WLN: 5V1, SCHEMBL11814971, SCHEMBL27769956, SCHEMBL27909812, 2-Heptanone, analytical standard, NSC7313, 2-Heptanone, natural, 98%, FG, ZAA58856, Tox21_202164, Tox21_302935, BBL011381, BDBM50028842, LMFA12000004, MSK001104, SBB061125, STL146482, 2-Heptanone, >=98%, FCC, FG, AKOS000120708, EBC-613059, FM01213, UN 1110, MSK001104-1000A, NCGC00249180-01, NCGC00256611-01, NCGC00259713-01, VS-02935, H0037, NS00007136, ST51047182, EN300-21047, C08380, G84027, 2-Heptanone Solution in Acetonitrile, 1000ug/mL, Q517266, n-Amyl methyl ketone [UN1110]  [Flammable liquid], InChI=1/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H
Theoretical properties:
molecular_formula: C7H14O
molecular_weight: 114.19 g/mol
exact_mass: 114.104465066 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 4
heavy_atom_count: 8
topological_polar_surface_area: 17.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless to white liquid
color: Colorless to white liquid
odor: Penetrating fruity odor
boiling_point: 300 °F at 760 mmHg (USCG, 1999)
melting_point: -31 °F (USCG, 1999)
density: 0.82 (USCG, 1999) - Less dense than water; will float
solubility: 0.4 % (NIOSH, 2024)
flash_point: 102 °F (USCG, 1999)
vapor_pressure: 3 mmHg (NIOSH, 2024)
Descriptions:
pubchem: Heptan-2-one is a dialkyl ketone with methyl and pentyl as the alkyl groups. It has a role as a pheromone and a mouse metabolite. It is a dialkyl ketone and a methyl ketone.
chebi: A dialkyl ketone with methyl and pentyl as the alkyl groups.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 2-Heptanone, also known as methyl n-amyl ketone, or heptan-2-one, is an organic compoundwith the molecular formula CH3C(O)(CH2)4CH3.  It is classified as a  ketone. The compound is a colorless, water-like liquid with a banana-like, fruity odor. It contributes to the flavor or odor of several aspects of everyday life.