Compound: Octanal
SMILES: O=CCCCCCCC
InChIKey: NUJGJRNETVAIRJ-UHFFFAOYSA-N
Synonyms: Octanal, 124-13-0, Caprylaldehyde, Caprylic aldehyde, n-Octanal, 1-octanal, n-Octyl aldehyde, n-Caprylaldehyde, n-Octaldehyde, Octanaldehyde, n-Octylal, Aldehyde C-8, Octanoic aldehyde, Octaldehyde, C-8 aldehyde, OCTYLALDEHYDE, 1-Octylaldehyde, 1-Octaldehyde, 1-Caprylaldehyde, Octanal, tech., Octyl aldehydes, FEMA No. 2797, DTXSID3021643, XGE9999H19, NSC-1508, NSC-8969, DTXCID701643, CHEBI:17935, RefChem:856108, 204-683-8, n-Octanaldehyde, Antifoam-LF, Aldehyde C8, Oktylaldehyd, Oktanal, MFCD00007029, Caprylaldehyd, Kaprylaldehyd, Octylaldehyd, NSC 1508, ALDEHIDO C-8, CHEMBL18407, NSC1508, WLN: VH7, Octanal (natural), CAS-124-13-0, HSDB 5147, TANNIN ALBUMINATE, EINECS 204-683-8, BRN 1744086, n-octylaldehyde, Capryl aldehyde, UNII-XGE9999H19, Octanal Natural, AI3-03961, 9006-52-4, n -octanal, octan-1-one, octan-8-one, octan-1-al, OYA, Octanal (Standard), Octanal, 99%, OCTANAL [FCC], N-OCTANAL [FHFI], bmse000851, EC 204-683-8, Octanal, analytical standard, OCTYLALDEHYDE [HSDB], SCHEMBL28601, SCHEMBL44157, 4-01-00-03337 (Beilstein Handbook Reference), SCHEMBL351275, SCHEMBL355148, CAPRYLIC ALDEHYDE [MI], orb2279173, QSPL 183, SCHEMBL4428823, SCHEMBL5088192, SCHEMBL6606049, SCHEMBL8564404, OCTANAL (ALDEHYDE C-8), SCHEMBL10337470, HY-N8015R, NSC8969, Octanal, >=95%, FCC, FG, HY-N8015, STR04459, Tox21_201415, Tox21_300337, BDBM50028817, LMFA06000028, MSK014069, SBB059871, AKOS009031567, EBC-613025, FT67738, Octanal, natural, >=95%, FCC, FG, MSK014069-1000M, NCGC00247997-01, NCGC00247997-02, NCGC00254427-01, NCGC00258966-01, SY047614, Octanal Solution in Methanol, 1000ug/mL, CS-0138976, NS00009660, O0044, ST51046136, EN300-19768, C01545, G73533, F349298, Q416673, F0001-3304, InChI=1/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H, 27457-18-7
Theoretical properties:
molecular_formula: C8H16O
molecular_weight: 128.21 g/mol
exact_mass: 128.120115130 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 6
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: Strong, fruity odor
boiling_point: 171 °C
melting_point: -23 °C
density: 0.82 to 0.83 (USCG, 1999)
solubility: In water, 5.6X10+2 mg/L at 25 °C
flash_point: 125 °F (USCG, 1999)
vapor_pressure: 1.18 [mmHg]
Descriptions:
pubchem: Octanal is a saturated fatty aldehyde formally arising from reduction of the carboxy group of caprylic acid (octanoic acid). It has a role as a plant metabolite. It is a n-alkanal, a saturated fatty aldehyde and a medium-chain fatty aldehyde.
chebi: A saturated fatty aldehyde formally arising from reduction of the carboxy group of caprylic acid (octanoic acid).
chembl: OCTANAL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Octanal is the organic compound, an aldehyde, with the chemical formula CH3(CH2)6CHO. A colorless fragrant liquid with a fruit-like odor, it occurs naturally in citrus oils.  It is used commercially as a component in perfumes and in flavor production for the food industry. It is usually produced by hydroformylation of heptene and the dehydrogenation of 1-octanol.
Octanal can also be referred to as caprylic aldehyde or C8 aldehyde.