Phenylacetaldehyde - CAS 122-78-1
Catalog: |
BB005517 |
Product Name: |
Phenylacetaldehyde |
CAS: |
122-78-1 |
Synonyms: |
2-phenylacetaldehyde |
IUPAC Name: | 2-phenylacetaldehyde |
Description: | Phenylacetaldehyde (CAS# 122-78-1) is a building block used in the synthesis of more complex chemicals, such as Resmethrin (R144685). It is also used as a flavoring agent and fragrance ingredient. |
Molecular Weight: | 120.15 |
Molecular Formula: | C8H8O |
Canonical SMILES: | C1=CC=C(C=C1)CC=O |
InChI: | InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2 |
InChI Key: | DTUQWGWMVIHBKE-UHFFFAOYSA-N |
Boiling Point: | 193 °C |
Melting Point: | -10°C |
Flash Point: | 68°C |
Purity: | ≥ 90 % |
Density: | 1.029 g/cm3 |
Solubility: | water, 3026 mg/L @ 25 °C (est) |
Appearance: | Colorless to faint yellow liquid |
Storage: | 2-8°C |
MDL: | MFCD00006993 |
LogP: | 1.42800 |
Refractive Index: | 1.525-1.532 |
Stability: | Stable. Combustible. Incompatible with strong oxidizing agents, strong bases. |
Vapor Pressure: | 0.39 [mmHg] |
GHS Hazard Statement: | H302 (99.83%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P260, P261, P264, P270, P272, P280, P301+P312, P301+P330+P331, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P330, P333+P313, P363, P405, and P501 |
Signal Word: | Danger |
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PMID | Publication Date | Title | Journal |
26795242 | 20160401 | SENS-IS, a 3D reconstituted epidermis based model for quantifying chemical sensitization potency: Reproducibility and predictivity results from an inter-laboratory study | Toxicology in vitro : an international journal published in association with BIBRA |
22998013 | 20121024 | Impact of different distribution scenarios and recommended storage conditions on flavor related quality attributes in ripening fresh tomatoes | Journal of agricultural and food chemistry |
22818888 | 20121015 | Functional characterization of SlscADH1, a fruit-ripening-associated short-chain alcohol dehydrogenase of tomato | Journal of plant physiology |
21899491 | 20121001 | QSARs on human carbonic anhydrase VA and VB inhibitors of some new not yet synthesized, substituted aromatic/heterocyclic sulphonamides as anti-obesity agent | Journal of enzyme inhibition and medicinal chemistry |
22711028 | 20120701 | Analysis and optimization of a synthetic milkweed floral attractant for mosquitoes | Journal of chemical ecology |
Complexity: | 82.6 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 120.057514874 |
Formal Charge: | 0 |
Heavy Atom Count: | 9 |
Hydrogen Bond Acceptor Count: | 1 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 120.057514874 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 17.1 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.8 |
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