Basic information
- Standard SMILES
O=CCc1ccccc1- InChIKey
DTUQWGWMVIHBKE-UHFFFAOYSA-N- Molecular formula
- C8H8O
- Average molar mass
- 120.15 g/mol
- Monoisotopic mass
- 120.05751487
Names & identifiers
- Preferred name
- Phenylacetaldehyde
- IUPAC
- 2-phenylacetaldehyde
- English name
- Phenylacetaldehyde
- Molecular formula
- C8H8O
- Molecular weight
- 120.15
Names & synonyms
Show more names
Database identifiers
- CAS
122-78-1- PubChem CID
- 998
- DTXSID
DTXSID3021483- ChEMBL
CHEMBL1233464- ChEBI
CHEBI:16424- UNII
- U8J5PLW9MR
- EC Number
- 204-574-5
- Nikkaji
- J2.494E
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 82
Physicochemical properties
- Melting point
- 10 °C · −10 °C(lit.)
- Boiling point
- 195 °C · 195 °C
- Density
- 1.079 g/mL · 1.079 g/mL at 20 °C
- vapor pressure
- 2.09 hPa · 2.09hPa at 20℃
- FEMA
- 2874 · 2874 | PHENYLACETALDEHYDE
- FLAVIS Number
- 5.03 · 05.030 | Phenylacetaldehyde
- refractive index
- 20 · n20/D 1.535(lit.)
- Flash point
- 188 °F · 188 °F
- storage temp.
- 2 · 2-8°C
- solubility
- 2.21 g/l · 2.21g/l slightly soluble
- form
- Liquid
- Specific Gravity
- 1.075 · 1.075 (20/4℃)
- color
- Clear colorless to pale yellow
- Odor
- 10 % · at 10.00 % in dipropylene glycol. green sweet floral hyacinth clover honey cocoa
- Odor Type
- green
- biological source
- synthetic
- Water Solubility
- 2.21 g/L · 2.210 g/L (25 ºC)
- Sensitive
- Air Sensitive
- Merck
- 14 · 14,7265
- JECFA Number
- 1002 · 1002
- BRN
- 385791 · 385791
- Henry's Law Constant
- 1.6 · 1.6×100 mol/(m3Pa) at 25℃, Dupeux et al. (2022)
- Dielectric constant
- 4.8 · 4.8(20℃)
- Stability
- Stable. Combustible. Incompatible with strong oxidizing agents, strong bases.
- Cosmetics Ingredients Functions
- PERFUMINGFLAVOURINGFRAGRANCE
- InChI
- 1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2
- InChIKey
- DTUQWGWMVIHBKE-UHFFFAOYSA-N
- SMILES
- O=CCc1ccccc1
- LogP
- 1.44 at · 1.44 at 25℃
- Substances Added to Food (formerly EAFUS)
- PHENYLACETALDEHYDE
- CAS DataBase Reference
- 122 · 122-78-1(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1-2
- FDA UNII
- 8 J5PLW9MR · U8J5PLW9MR
- NIST Chemistry Reference
- Benzeneacetaldehyde(122-78-1)
- EPA Substance Registry System
- Phenylacetaldehyde (122-78-1)
- UNSPSC Code
- 12352114 · 12352114
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05,GHS07
- Signal word
- Danger
- Hazard statements
- 302 · H302-H314-H317-H412
- Precautionary statements
- 261 · P261-P273-P280-P301+P312-P303+P361+P353-P305+P351+P338
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xn,F
- Risk Statements
- 22 · 22-36/37/38-43-11
- Safety Statements
- 26 · 26-36-37-24-16-7
- RIDADR
- 1170 · UN 1170 3/PG 2
- WGK Germany
- 2 · 2
- RTECS
- 1420000 · CY1420000
- TSCA
- TSCA listed
- HS Code
- 29122990 · 29122990
- Storage Class
- 8 A · 8A - Combustible corrosive hazardous materials
- Hazard Classifications
- 4 OralAquatic · Acute Tox. 4 OralAquatic Chronic 3Eye Dam. 1Skin Corr. 1BSkin Sens. 1A
- Toxicity
- 50 orl-rat: · LD50 orl-rat: 1550 mg/kg FCTXAV 17,377,79
- REACH Registrations
- Active
Safety & regulation
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- CY1420000
- ridadr
- UN 1170 3/PG 2
- hs_code
- 29122990
- Toxicity
- LD50 orl-rat: 1550 mg/kg FCTXAV 17,377,79
- risk_code
- 22-36/37/38-43-11
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- hazard_code
- Xn,F
- safety_code
- 26-36-37-24-16-7
- Storage Class
- 8A - Combustible corrosive hazardous materials
- Hazard statements
- H302-H314-H317-H412
- REACH Registrations
- Active
- Hazard Classifications
- Acute Tox. 4 OralAquatic Chronic 3Eye Dam. 1Skin Corr. 1BSkin Sens. 1A
- Precautionary statements
- P261-P273-P280-P301+P312-P303+P361+P353-P305+P351+P338
Chemistry & industry
Applications
DescriptionPhenylacetaldehyde is an organic compound which can be naturally found in buckwheat, flowers, and communication pheromones from various insect orders. It is commonly used for the preparation of fragrance as well as flavors, and applied in flavored cigarettes and beverages because of its honey-like sweet character. It is also applied in the synthesis of polymers, such as polyesters, as a rate controlling additive in polymerization reactions and used in the preparation of more complex chemicals like resmethrin, where it acts as a building block.
OccurrenceIdentified among the constituents of several essential oils: neroli, Citrus sinensis leaves, other citrus species (flowers and leaves), narcissus, magnolia, lily, rose and tea. It is reported found in over 170 natural products including apricot, sour cherry, cooked apple, peach, fresh blackberry, crispbread, other types of bread, green tea, unprocessed rice, lemon balm, red sage, black currant, bilberry, cranberry, other berries, grapes, raisins, melon, papaya, guava fruit, pineapple, asparagus, celery leaves, carrot, parsley, peas, bell pepper, sweet pepper, peach, cabbage, peppermint oil, Scotch spearmint oil, mustard, vinegar, onion, cooked potato, tomato, cinnamon bark, cassia leaf, ginger, many cheeses, milk, yogurt, boiled egg, cooked and cured meats, beer, cognac, grape wines, cocoa, coffee, tea, roasted filbert, roasted peanut, soybean, pecans, cauliflower, broccoli, honey, avocado, passion fruit, beans, mushrooms, trassi, mango, tamarind, rice, licorice, buckwheat, lovage root, pumpkin, sweet potato, cassava, corn oil, malt, wort, dried bonito, loquat, pawpaw, maté, sweet grass oil, orange peel oil, grapefruit juice, endive, clam and Chinese quince.
UsesPhenylacetaldehyde is used for the preparation of fragrances and polymers like polyesters, which find application as a rate controlling additive in polymerization reactions. It is an active component of fragrances and floral scent due to its honey-like sweet character and finds application in flavored cigarettes and beverages. It is an insect attractant and utilized in blacklight trap for pests. It is also used as a building block in the synthesis of more complex chemicals, such as resmethrin. Furthermore, it is used in association with acetic anhydride and allyltrimethylsilane in three-component coupling process catalyzed by LiBF4 providing homoallylic acetates.
General DescriptionPhenylacetaldehyde is an important aroma volatile found in tomato and roses. It has also been identified in potato, roasted cocoa beans and honey. Phenylacetaldehyde is also a potent moth attractant.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
Additional notes
DefinitionChEBI: 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 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.
Related reactions
Linked notes
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