Compound: Heptanal
SMILES: O=CCCCCCC
InChIKey: FXHGMKSSBGDXIY-UHFFFAOYSA-N
Synonyms: Heptanal, Heptaldehyde, 111-71-7, Enanthaldehyde, n-Heptaldehyde, Enanthal, Heptyl aldehyde, N-HEPTANAL, Oenanthaldehyde, Heptanaldehyde, Oenanthal, Oenanthol, n-Heptylaldehyde, Enanthole, Enanthic aldehyde, Oenanthic aldehyde, Aldehyde C-7, Heptylaldehyde, Aldehyde C7, 1-Heptaldehyde, FEMA No. 2540, n-C6H13CHO, DTXSID0021597, 92N104S3HF, NSC-2190, DTXCID601597, CHEBI:34787, RefChem:5879, 203-898-4, 1-Heptanal, MFCD00007028, NSC 2190, heptan-1-al, CHEMBL18104, Heptanal (natural), FEMA Number 2541, CAS-111-71-7, CCRIS 6041, HSDB 6026, EINECS 203-898-4, UN3056, BRN 1560236, Oenanthole, UNII-92N104S3HF, AI3-02066, Heptaldehyde, 95%, HEPTANAL [FHFI], HEPTANAL [FCC], HEPTANAL [MI], n-Heptaldehyde [UN3056] [Flammable liquid], N-HEPTANAL [HSDB], EC 203-898-4, WLN: VH6, SCHEMBL22542, BIDD:ER0302, SCHEMBL157361, SCHEMBL2677128, SCHEMBL3878003, SCHEMBL3964902, SCHEMBL10433616, SCHEMBL27519552, FEMA 2540, Heptaldehyde, analytical standard, HEPTANAL (ALDEHYDE C-7), NSC2190, Heptanal, >=95%, FCC, FG, MSK15459, STR02180, Tox21_202173, Tox21_302779, BDBM50028829, LMFA06000001, STL453624, AKOS000121137, EBC-613065, FH34726, MSK15459-1000M, Heptaldehyde, technical, >=95% (GC), NCGC00091807-01, NCGC00091807-02, NCGC00256491-01, NCGC00259722-01, DB-041000, H0025, NS00008989, EN300-24060, Heptaldehyde Solution in Methanol, 1000ug/mL, n-Heptaldehyde [UN3056]  [Flammable liquid], F520883, Q425827, F2190-0613, InChI=1/C7H14O/c1-2-3-4-5-6-7-8/h7H,2-6H2,1H
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: 5
heavy_atom_count: 8
topological_polar_surface_area: 17.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Oily colorless liquid
color: Oily colorless liquid
odor: FATTY, PUNGENT ODOR
boiling_point: 307 °F at 760 mmHg (NTP, 1992)
melting_point: -45 °F (NTP, 1992)
density: 0.8495 at 68 °F (NTP, 1992) - Less dense than water; will float
solubility: less than 1 mg/mL at 70 °F (NTP, 1992)
flash_point: 95 °F (NTP, 1992)
vapor_pressure: 3 mmHg at 77 °F ; 5 mmHg at 90.9 °F (NTP, 1992)
Descriptions:
pubchem: Heptanal is an n-alkanal resulting from the oxidation of the alcoholic hydroxy group of heptan-1-ol to the corresponding aldehyde. An endogenous aldehyde coming from membrane lipid oxidation, it is found in the blood of lung cancer patients and has been regarded as a potential biomarker of lung cancer. It has a role as a biomarker. It is a n-alkanal, a saturated fatty aldehyde and a medium-chain fatty aldehyde.
chebi: An <em>n</em>-alkanal resulting from the oxidation of the alcoholic hydroxy group of heptan-1-ol to the corresponding aldehyde. An endogenous aldehyde coming from membrane lipid oxidation, it is found in the blood of lung cancer patients and has been regarded as a potential biomarker of lung cancer.
chembl: HEPTANAL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Heptanal or heptanaldehyde is an alkyl aldehyde.  It is a colourless liquid with a strong fruity odor, which is used as precursor to components in perfumes and lubricants.