2-phenylacetaldehyde

• ChemBase ID: 1935
• Molecular Formular: C8H8O
• Molecular Mass: 120.14852
• Monoisotopic Mass: 120.05751488
• SMILES: O=CCc1ccccc1
• Canonical SMILES: O=CCc1ccccc1
• InChI: InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2
• InChIKey: DTUQWGWMVIHBKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylacetaldehyde
• IUPAC Traditional name: phenylacetaldehyde
• Synonyms: α-Tolyaldehyde; Phenylacetaldehyde; Phenylacetaldehyde; Benzeneacetaldehyde; Hyacinthin; Phenylacetic Aldehyde; Phenylethanal; alpha-Tolualdehyde; alpha-Toluic Aldehyde; PHENYLACETALDEHYDE, MONOMER; Phenylacetaldehyde solution; 2-苯基乙醛; 苯乙醛; 苯乙醛 溶液

Database IDs

• CAS Number: 122-78-1
• EC Number: 204-574-5
• MDL Number: MFCD00006993
• Beilstein Number: 385791
• Merck Index: 147265
• PubChem SID: 160965390; 24901365; 24846766; 46505999; 24887232; 24901366
• PubChem CID: 998
• Chemspider ID: 13876539
• FEMA ID: 2874
• Unique Ingredient Identifier: U8J5PLW9MR
• Wikipedia Title: Phenylacetaldehyde
• Council of Europe Number: 116
• Flavis Number: 5.03

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.98257
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4523778
• LogD (pH = 7.4): 1.4523778
• Log P: 1.4523778
• Molar Refractivity: 36.4402 cm^3
• Polarizability: 14.092365 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.75
• LOG S: -1.76
• Solubility (Water): 2.08e+00 g/l

PROPERTIES

Physical Property

• Solubility: 2.210 g/L in water
• Melting Point: -10 °C(lit.); -10°C
• Boiling Point: 194-196°C; 195 °C; 195°C
• Flash Point: 12 °C; 188.6 °F; 53.6 °F; 68°C(154°F); 86.6°C; 87 °C
• Density: 0.835-0.846 g/mL at 25 °C; 1.027 g/ml; 1.027 g/mL at 25 °C; 1.035 g/mL at 25 °C; 1.075; 1.079 g/mL; 1.079 g/mL at 20 °C
• Refractive Index: 1.5350; n20/D 1.375-1.390; n20/D 1.521; n20/D 1.535(lit.)
• Hydrophobicity(logP): 1.78 [HANSCH,C ET AL. (1995)]
• Organoleptic: apple; apricot; berry; cherry; chocolate; grape; grapefruit; honey; hyacinth; lemon; melon; orange; green; nutty; fruity; peach; peanut; wine-like; vegetable; apple; berry; cherry; chocolate; grape; grapefruit; honey; orange; herbaceous; floral; peach; peanut; sweet; green

Safety Information

• Storage Condition: 2-8°C, Desiccate, Store Under Nitrogen
• RTECS: CY1420000
• European Hazard Symbols: Flammable (F); X; Harmful (Xn)
• UN Number: 1170
• German water hazard class: 1; 2
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11; 22-36/37/38; R:22-36/37/38; R22 R36 R37 R38
• Safety Statements: 16; 26; 26-36; 9-36/37; S:25-26-36/37/39; S26 S36
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS06; GHS07
• GHS Signal Word: Danger; Warning
• Main Hazard: Harmful, Flammable
• GHS Hazard statements: H225-H315-H319; H301-H315-H319-H335-H227; H302-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P210-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P210-P305 + P351 + P338; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1170 3/PG 2
• Storage Temperature: 2-8°C
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥90%; ≥95%; 95%
• Concentration: ~50% in diethyl phthalate; 10 wt. % in ethanol
• Grade: FG; Halal; Kosher; natural; NI; technical
• Impurities: ≤2% free acid
• Linear Formula: C6H5CH2CHO

DETAILS

MP Biomedicals - 02156145

Purity: 95%
1 ml = approx. 1.03 g

MP Biomedicals - 05217736

MP Biomedicals Rare Chemical collection

DrugBank - DB02178

Drug information: experimental

Sigma Aldrich - W287407

Biochem/physiol Actions
Taste at 5.0 ppm
Other Notes
Natural occurrence: Apple, apricot, bilbery, cherry, grapefruit, guava, orange peel, peach, raisin, grape, asparagus, blackberry, papaya, melon, cabbage, sweet pepper and celery leaves.
Packaging
1 kg in glass bottle
Packaged in glass bottles
1 sample in glass bottle
5, 10 kg in comp drum

Sigma Aldrich - 107395

Application
Used together with acetic anhydride and allyltrimethylsilane (208264) in a three-component coupling process catalyzed by LiBF4 providing homoallylic acetates.1
Packaging
25, 100, 500 mL in poly bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 107395.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Sigma Aldrich - W287415

Biochem/physiol Actions
Taste at 5 ppm
General description
Natural Occurrence: Apple, apricot, bilberry, cherry, grapefruit, guava, orange peel, peach, raisin, grape, asparagus, blackberry, papaya, melon, cabbage, sweet pepper and celery leaves.
Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
25 g in poly bottle

REFERENCES

• Forms polymer on standing. This can be reconverted to the monomer by distillation.