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3-phenyl propionaldehyde

Chemical Structure

General Material Information

Preferred name 3-phenyl propionaldehyde
Trivial Name Benzenepropanal
Short Description 3-phenylpropionaldehyde
Formula C9 H10 O
CAS Number 104-53-0
Deleted CAS Number 719304-66-2
FEMA Number 2887
Flavis Number 5.08
ECHA Number 203-211-8
FDA UNII LP1E86N30T
Nikkaji Number J36.950K
Beilstein Number 1071910
MDL MFCD00007021
COE Number 2013
Bio Activity Summary External link
NMR Predictor External link
JECFA Food Flavoring 645 3-phenylpropionaldehyde
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 104-53-0 ; 3-PHENYLPROPIONALDEHYDE
Synonyms
  • aromel givco 111
  • benzene propanal
  • benzenepropanal
  • benzyl acetaldehyde
  • benzylacetaldehyde
  • dihydrocinnamaldehyde
  • dihydrocinnamic aldehyde
  • hydrocinnamaldehyde
  • hydrocinnamic aldehyde
  • hydrocinnamylaldehyde
  • 3-phenyl propanal
  • 3-phenyl propionaldehyde
  • beta- phenyl propionaldehyde
  • phenyl propyl aldehyde
  • 3-phenyl propyl aldehyde
  • 3-phenyl-1-propanal
  • 3-phenylpropanal
  • 3-phenylpropionaldehyde
  • phenylpropyl aldehyde
  • 3-phenylpropyl aldehyde
  • phenylpropyl aldehyde ( 3-phenylpropionaldehyde )
  • phenylpropylaldehyde
  • 3-phenylpropylaldehyde
  • propionaidehyde, 3-phenyl-
  • 3-phenylpropanal
  • β-Phenylpropionaldehyde
  • 3-Phenylpropyl aldehyde
  • 3-Phenylpropionaldehyde
  • 3-Phenyl-1-propanal
  • NSC 9271
  • 3-Phenylpropanaldehyde

US / EU / FDA / JECFA / FEMA / Scholar / Patents

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Literature & References

3-phenylpropanal
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:104-53-0
Pubchem (cid):7707
Pubchem (sid):134972881
Pherobase:View
Publications by PubMed
Effects of interfacial charge and the particle size of titanate nanotube-supported Pt nanoparticles on the hydrogenation of cinnamaldehyde.
Condensation reactions of 3-oxo-2-arylhydrazonopropanals with active methylene reagents: formation of 2-hydroxy- and 2-amino-6-substituted-5-arylazonicotinates and pyrido[3,2-c]cinnolines via 6π-electrocyclization reactions.
In vivo cytokine modulatory effects of cinnamaldehyde, the major constituent of leaf essential oil from Cinnamomum osmophloeum Kaneh.
Well-defined N-heterocyclic carbene silver halides of 1-cyclohexyl-3-arylmethylimidazolylidenes: synthesis, structure and catalysis in A3-reaction of aldehydes, amines and alkynes.
Reactions of a phosphinoaldehyde with Pd(II), Rh(I), and Ir(I) precursors, including the formation of complexes containing a P,OH-chelated phosphinohemiacetal ligand: a new bonding mode.
Purification and characterization of aldehyde dehydrogenase with a broad substrate specificity originated from 2-phenylethanol-assimilating Brevibacterium sp. KU1309.
Use of gas chromatography-mass spectrometry combined with resolution methods to characterize the essential oil components of Iranian cumin and caraway.
Enantioselective catalysis of the hetero-Diels-Alder reaction between Brassard's diene and aldehydes by hydrogen-bonding activation: a one-step synthesis of (S)-(+)-dihydrokawain.
SuperQuat N-acyl-5,5-dimethyloxazolidin-2-ones for the asymmetric synthesis of alpha-alkyl and beta-alkyl aldehydes.
High yield synthesis of nitriles by a new enzyme, phenylacetaldoxime dehydratase, from Bacillus sp. strain OxB-1.
Diastereoselective inter- and intramolecular pinacol coupling of aldehydes promoted by monomeric titanocene(II) complex Cp(2)TiPh.
Stopped-flow spectrophotometric analysis of intermediates in the peroxo-dependent inactivation of cytochrome P450 by aldehydes.
EPR spectrometry of cytochrome P450 2B4: effects of mutations and substrate binding.
Discrete species of activated oxygen yield different cytochrome P450 heme adducts from aldehydes.
Mechanism-based inactivation of cytochrome P450 2B4 by aldehydes: relationship to aldehyde deformylation via a peroxyhemiacetal intermediate.
Hepatic microsomal oxygenation of aldehydes to carboxylic acids.
Geometric specificity of alcohol dehydrogenases and its potential for separation of trans and cis isomers of unsaturated aldehydes.
Biosynthesis of mustard oil glucosides: conversion of phenylacetaldehyde oxime and 3-phenylpropionaldehyde oxime to glucotropaeolin and gluconasturtiin.

Other Information

(IUPAC):Atomic Weights of the Elements 2011 (pdf)
Videos:The Periodic Table of Videos
tgsc:Atomic Weights use for this web site
(IUPAC):Periodic Table of the Elements
FDA Substances Added to Food (formerly EAFUS):View
CHEMBL:View
HMDB (The Human Metabolome Database):HMDB33716
FooDB:FDB011835
Export Tariff Code:2912.29.1000
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View

PhysChem Properties

Material listed in food chemical codex Yes
Molecular weight 134.17790222168
Specific gravity @ 25 °C
Pounds per Gallon 8.379 to 8.446
Specific gravity @ 20 °C
Pounds per Gallon 8.397 to 8.464
Refractive Index 1.519 to 1.523 @ 20 °C
Refractive Index 1.518 to 1.528 @ 20 °C
Boiling Point 97 to 98°C @ 12 mm Hg
Boiling Point 104 to 105°C @ 13 mm Hg
Acid Value 10 max KOH/g
Vapor Pressure 0.131 mmHg @ 25 °C
Flash Point TCC Value 95 °C TCC
logP (o/w) 1.78 est
Solubility
alcohol Yes
dipropylene glycol Yes
water, 1624 mg/L @ 25 °C (est) Yes
water No
Stability
alkalis Unspecified
cream Unspecified
hair spray Unspecified
non-discoloring in most media Unspecified
powder Unspecified
shampoo Unspecified
soap Unspecified

Organoleptic Properties

Odor Type: Green
fresh, cortex, green, leafy, foliage, balsamic, storax, aldehydic, floral, melon
Odor strength high , recommend smelling in a 10.00 % solution or less
Substantivity 244 hour(s) at 100.00 %
Luebke, William tgsc, (1987) At 10.00 % in dipropylene glycol. fresh cortex green leaf foliage balsam storax
Mosciano, Gerard P&F 19, No. 3, 51, (1994) Green, aldehydic, floral and melon
Flavor Type: Green
green, melon, fruity, citrus
Mosciano, Gerard P&F 19, No. 3, 51, (1994) At 20.00 ppm. Green, melon, fruity and citrus
General comment Green melon fruity citrus

Occurrences

Safety Information

Safety information

Preferred SDS: View
European information :
Most important hazard(s):
Xi - Irritant
R 36/38 - Irritating to skin and eyes.
S 02 - Keep out of the reach of children.
S 24/25 - Avoid contact with skin and eyes.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 37/39 - Wear suitable gloves and eye/face protection.
Hazards identification
Classification of the substance or mixture
GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)
Skin irritation (Category 2), H315
Eye irritation (Category 2A), H319
GHS Label elements, including precautionary statements
Pictogramexclamation-mark.jpg
Signal word Warning
Hazard statement(s)
H315 - Causes skin irritation
H319 - Causes serious eye irritation
Precautionary statement(s)
P264 - Wash skin thouroughly after handling.
P280 - Wear protective gloves/protective clothing/eye protection/face protection.
P302 + P352 - IF ON SKIN: wash with plenty of soap and water.
P305 + P351 + P338 - IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P332 + P313 - IF SKIN irritation occurs: Get medical advice/attention.
P337 + P313 - IF eye irritation persists: Get medical advice/attention.
P362 - Take off contaminated clothing and wash before reuse.
Human Experience:
8 % solution: no irritation or sensitization.
Oral/Parenteral Toxicity:
oral-rat LD50 > 5000 mg/kg
One group of 10 animals received 5000 mg/kg, mortality 4/10, only summary available.
(Russell, 1973d)

intravenous-mouse LD50 56 mg/kg
U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#05219

oral-rat LD50 > 5000 mg/kg
Food and Cosmetics Toxicology. Vol. 12, Pg. 967, 1974.

Dermal Toxicity:
skin-rabbit LD50 > 5000 mg/kg
Food and Cosmetics Toxicology. Vol. 12, Pg. 967, 1974.

Inhalation Toxicity:
Not determined

Safety in use information

Category:
flavor and fragrance agents
RIFM Fragrance Material Safety Assessment: Search
IFRA Code of Practice Notification of the 49th Amendment to the IFRA Code of Practice
Recommendation for 3-phenyl propionaldehyde usage levels up to:
2.0000 % in the fragrance concentrate.
Maximised Survey-derived Daily Intakes (MSDI-EU): 16.00 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA): 19.00 (μg/capita/day)
Structure Class: I
Use levels for FEMA GRAS flavoring substances on which the FEMA Expert Panel based its judgments that the substances are generally recognized as safe (GRAS).
The Expert Panel also publishes separate extensive reviews of scientific information on all FEMA GRAS flavoring substances and can be found at FEMA Flavor Ingredient Library
publication number: 3
Click here to view publication 3
average usual ppmaverage maximum ppm
baked goods: -5.50000
beverages(nonalcoholic): -1.00000
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: -1.70000
fruit ices: -1.70000
gelatins / puddings: -4.30000
granulated sugar: --
gravies: --
hard candy: -5.00000
imitation dairy: --
instant coffee / tea: --
jams / jellies: --
meat products: --
milk products: --
nut products: --
other grains: --
poultry: --
processed fruits: --
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: --
snack foods: --
soft candy: --
soups: --
sugar substitutes: --
sweet sauces: --

Safety references

European Food Safety Athority(EFSA):Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...

European Food Safety Authority (EFSA) reference(s):

Opinion of the Scientific Panel on food additives, flavourings, processing aids and materials in contact with food (AFC) related to Flavouring Group Evaluation 15 (FGE.15): Aryl-substituted saturated and unsaturated primary alcohol/aldehyde/acid/ester derivatives from chemical group 22 (Commission Regulation (EC) No 1565/2000 of 18 July 2000)
View page or View pdf

Flavouring Group Evaluation 55 (FGE.55): Consideration of phenyl-substituted aliphatic alcohols and related aldehydes and esters evaluated by JECFA (63rd meeting) structurally related to phenethyl alcohol, aldehyde, esters and related phenylacetic acid esters evaluated by EFSA in FGE.14 (2005) and aryl-substituted saturated and unsaturated primary alcohol/aldehyde/acid/ester derivatives evaluated by EFSA in FGE.15 (2005) (Commission Regulation (EC) No 1565/2000 of 18 July 2000) - Opinion of the Scientific Panel on Food Additives, Flavourings, Processing Aids and Materials in contact with Food (AFC)
View page or View pdf

Flavouring Group Evaluation 15, Revision 1 (FGE.15Rev1) - Aryl-substituted saturated and unsaturated primary alcohol/aldehyde/acid/ester derivatives from chemical group 22 - Opinion of the Scientific Panel on Food Additives, Flavourings, Processing Aids and Materials in contact with Food (AFC)
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 68 (FGE.68): Consideration of cinnamyl alcohol and related flavouring agents evaluated by JECFA (55th meeting) evaluated by EFSA in FGE.15Rev1 (2008)
View page or View pdf

Safety and efficacy of aryl-substituted primary alcohol, aldehyde, acid, ester and acetal derivatives belonging to chemical group 22 when used as flavourings for all animal species
View page or View pdf

EPI System: View
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA Substance Registry Services (TSCA):104-53-0
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :7707
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:2
3-phenylpropanal
Chemidplus:0000104530
RTECS:MW4890000 for cas# 104-53-0