Phenylacetaldehyde

HCID 998CAS 122-78-1

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

phenylacetaldehyde2-phenylacetaldehyde122-78-1Benzeneacetaldehyde2-Phenylethanalalpha-TolualdehydePhenylethanalPhenylacetic aldehydealpha-Toluic aldehydeOxophenylethaneAcetaldehyde, phenyl-Benzylcarboxaldehyde
Show more names
HyacinthinFEMA 2874phenylacetadehydeBenzenacetaldehydeα-Tolualdehydeα-tolyaldehyde
1-Oxo-2-phenylethanePhenacetaldehydealpha-PhenylacetaldehydeFEMA No. 2974DTXSID3021483U8J5PLW9MRNSC-406309DTXCID501483

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

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

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

Chemistry & industry

Applications · 4 items

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.

Suppliers50 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
河北创海生物科技有限公司+86-86-13131129325 · [email protected]
Hebei Yanxi Chemical Co., Ltd.+86-17531190177 · [email protected]
Additional notes · 1 item

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

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Linked notes

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