Compound: phenylacetaldehyde
SMILES: O=CCc1ccccc1
InChIKey: DTUQWGWMVIHBKE-UHFFFAOYSA-N
Synonyms: phenylacetaldehyde, 2-phenylacetaldehyde, 122-78-1, Benzeneacetaldehyde, alpha-Tolualdehyde, Phenylethanal, 2-Phenylethanal, Phenylacetic aldehyde, alpha-Toluic aldehyde, Oxophenylethane, Acetaldehyde, phenyl-, Benzylcarboxaldehyde, 1-Oxo-2-phenylethane, Phenacetaldehyde, alpha-Phenylacetaldehyde, FEMA No. 2974, U8J5PLW9MR, DTXSID3021483, NSC-406309, DTXCID501483, CHEBI:16424, RefChem:6124, 204-574-5, Hyacinthin, phenyl acetaldehyde, Benzenacetaldehyde, phenyl-Acetaldehyde, .alpha.-Tolualdehyde, .alpha.-Toluic aldehyde, Phenylacetaldehyde (natural), Benzacetaldehyde, NSC 406309, alpha-Tolyaldehyde, benzene acetaldehyde, MFCD00006993, Acetaldehyde, phenyl- (8CI), a-Tolyaldehyde, UNII-U8J5PLW9MR, EINECS 204-574-5, CAS-122-78-1, benzeneethanal, a-Tolualdehyde, AI3-02175, ?-Tolualdehyde, 2-phenylethanone, a-toluic aldehyde, Phenylacetoaldehyde, a-Phenylacetaldehyde, acetaldehyde, phenyl, 2-phenyl acetaldehyde, 2-phenyl-acetaldehyde, bmse000427, SCHEMBL2224, NCIOpen2_003602, Phenylacetaldehyde, >=90%, SCHEMBL18972, SCHEMBL924040, PHENYLACETALDEHYDE [MI], orb1297718, SCHEMBL1951706, SCHEMBL2775035, SCHEMBL4934257, SCHEMBL5748579, SCHEMBL5937200, PHENYLACETALDEHYDE [FCC], CHEMBL1233464, FEMA NO. 2874, Ipratropium Bromide Impurity 38, SCHEMBL11150263, SCHEMBL27630878, PHENYLACETALDEHYDE [FHFI], MSK3344, STR00412, Tox21_201582, Tox21_302945, EBC-48144, NSC406309, s9357, SBB061710, AKOS000119316, CCG-266073, CS-W011205, DB02178, FP58018, HY-W010489, Phenylacetaldehyde, >=95%, FCC, FG, NCGC00249076-01, NCGC00256522-01, NCGC00259131-01, DB-041686, NS00013128, P0119, ST51047695, EN300-18996, C00601, D78329, 10.14272/DTUQWGWMVIHBKE-UHFFFAOYSA-N.1, F461247, Phenylacetaldehyde 50% solution in 2-phenylethanol, Q424998, doi:10.14272/DTUQWGWMVIHBKE-UHFFFAOYSA-N.1, Phenylacetaldehyde 50% solution in dipropylene glycol, F2190-0653, Z104472146, D60A2590-0A65-4BA8-A05B-D8423408535C, InChI=1/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H
Theoretical properties:
molecular_formula: C8H8O
molecular_weight: 120.15 g/mol
exact_mass: 120.057514874 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 2
heavy_atom_count: 9
topological_polar_surface_area: 17.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
density: 1.023-1.045
solubility: Slightly soluble in water; insoluble in water; soluble in oils, propylene glycol
vapor_pressure: 0.39 [mmHg]
Descriptions:
pubchem: Phenylacetaldehyde is an aldehyde that consists of acetaldehyde bearing a methyl substituent; the parent member of the phenylacetaldehyde class of compounds. It has a role as a mouse metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a human metabolite. It is a member of phenylacetaldehydes and an alpha-CH2-containing aldehyde.
chebi: An aldehyde that consists of acetaldehyde bearing a methyl substituent; the parent member of the phenylacetaldehyde class of compounds.
chembl: PHENYLACETALDEHYDE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Phenylacetaldehyde is an organic compound used in the synthesis of fragrances and polymers. Phenylacetaldehyde is an aldehyde that consists of acetaldehyde bearing a phenyl substituent; the parent member of the phenylacetaldehyde class of compounds. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is an alpha-CH2-containing aldehyde and a member of phenylacetaldehydes.
Phenylacetaldehyde is one important oxidation-related aldehyde. Exposure to styrene gives phenylacetaldehyde as a secondary metabolite. Styrene has been implicated as reproductive toxicant, neurotoxicant, or carcinogen in vivo or in vitro. Phenylacetaldehyde could be formed by diverse thermal reactions during the cooking process together with C8 compounds is identified as a major aroma–active compound in cooked pine mushroom. Phenylacetaldehyde is readily oxidized to phenylacetic acid. Therefore will eventually be hydrolyzed and oxidized to yield phenylacetic acid that will be excreted primarily in the urine in conjugated form.