Compound: HEXANAL
SMILES: O=CCCCCC
InChIKey: JARKCYVAAOWBJS-UHFFFAOYSA-N
Synonyms: HEXANAL, Caproaldehyde, 66-25-1, Hexaldehyde, Caproic aldehyde, n-Hexanal, Capronaldehyde, 1-Hexanal, n-Caproaldehyde, Hexanaldehyde, Hexylaldehyde, Aldehyde C-6, n-Capronaldehyde, Hexoic aldehyde, n-Caproylaldehyde, n-Hexylaldehyde, n-Hexaldehyde, C6 aldehyde, n-Caproic aldehyde, Kapronaldehyd, FEMA No. 2557, FEMA Number 2557, DTXSID2021604, 9DC2K31JJQ, NSC-2596, DTXCID901604, CHEBI:88528, E-2-hexanal, RefChem:5884, 200-624-5, Hexyl aldehyde, Aldehyde C6, NSC 2596, hexan-1-al, MFCD00007027, n-C5H11CHO, CHEMBL280331, Hexanal (natural), Kapronaldehyd [Czech], CAS-66-25-1, CCRIS 3219, HSDB 560, EINECS 200-624-5, UN1207, UNII-9DC2K31JJQ, BRN 0506198, capronaidehyde, AI3-15364, 1-hexanone, Aldehydes, C6, Hexanal, 98%, HEXANAL [FHFI], HEXANAL [FCC], Caproaldehyde; Hexaldehyde, HEXALDEHYDE [HSDB], EC 200-624-5, WLN: VH5, Hexanal, analytical standard, SCHEMBL22263, SCHEMBL38338, SCHEMBL52485, 4-01-00-03296 (Beilstein Handbook Reference), CAPROIC ALDEHYDE [MI], SCHEMBL919636, MSK000977-1ml, SCHEMBL1724258, SCHEMBL3269775, SCHEMBL4980934, SCHEMBL7816038, SCHEMBL9021238, SCHEMBL9021406, SCHEMBL10902757, SCHEMBL11426320, SCHEMBL19745394, NSC2596, Hexanal, natural, >=90%, FG, Hexanal, natural, >=95%, FG, Hexanal, >=97%, FCC, FG, Tox21_201933, Tox21_303342, BDBM50028824, LMFA06000109, STL280331, AKOS009156478, AT49424, EBC-613079, FH34397, FS-3948, Hexanal 100 microg/mL in Acetonitrile, UN 1207, NCGC00249137-01, NCGC00257270-01, NCGC00259482-01, BP-31180, Aldehyde C6; Caproaldehyde; Hexyl aldehyde, DB-054893, H0133, Hexaldehyde [UN1207]  [Flammable liquid], NS00009211, EN300-33498, F094968, Q420698, Z234894453, 861259-78-1, O8Y
Theoretical properties:
molecular_formula: C6H12O
molecular_weight: 100.16 g/mol
exact_mass: 100.088815002 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 4
heavy_atom_count: 7
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: Characteristic fruity odor (on dilution)
boiling_point: 262 °F at 760 mmHg (USCG, 1999)
melting_point: -58.2 °C
density: 0.83 at 68 °F (USCG, 1999) - Less dense than water; will float
solubility: In water, 5.64X10+3 mg/L at 30 °C
flash_point: 90 °F (USCG, 1999)
vapor_pressure: 11.3 [mmHg]
Descriptions:
pubchem: Hexanal is a saturated fatty aldehyde that is hexane in which one of the terminal methyl group has been mono-oxygenated to form the corresponding aldehyde. It has a role as a human urinary metabolite. It is a n-alkanal, a saturated fatty aldehyde and a medium-chain fatty aldehyde. It derives from a hydride of a hexane.
chebi: A saturated fatty aldehyde that is hexane in which one of the terminal methyl group has been mono-oxygenated to form the corresponding aldehyde.
chembl: HEXANAL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Hexanal, also called hexanaldehyde or caproaldehyde is an alkyl aldehyde used in the flavor industry to produce fruity flavors. Its scent resembles freshly cut grass, like cis-3-hexenal.  It is potentially useful as a natural extract that prevents fruit spoilage. It occurs naturally, and contributes to a hay-like "off-note" flavor in green peas.
The first synthesis of hexanal was published in 1907 by P. Bagard.