| 2D: |  |
|---|---|
| 3D: | |
| CAS Number: | 104-53-0 |
| ECHA EC Number: | 203-211-8 |
| FDA UNII: | LP1E86N30T |
| CoE Number: | 2013 |
| Category: | flavor and fragrance agents |
| IUPAC Name: | 3-phenyl propionaldehyde |
| InChI : | InChI=1/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,8H,4,7H2 |
| Std.InChI: | InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,8H,4,7H2 |
| InChIKey : | YGCZTXZTJXYWCO-UHFFFAOYAS |
| Std.InChIKey: | YGCZTXZTJXYWCO-UHFFFAOYSA-N |
| SMILES : | C1=CC=C(C=C1)CCC=O |
| MDL: | MFCD00007021 |
| Molar Refractivity : | 40.62 ± 0.3 cm3 (est) |
| Parachor : | 332.5 ± 4.0 cm3 (est) |
| Index of Refraction : | 1.508 ± 0.02 (est) |
| Surface Tension : | 35.6 ± 3.0 dyne/cm (est) |
| Density : | 0.986 ± 0.06 g/cm3 (est) |
| Polarizability : | 16.10 ± 0.5 10-24cm3 (est) |
| Fragrance Demo Formulas | |
| Google Scholar: | Search |
| Google Books: | Search |
| Google Scholar: with word "volatile" | Search |
| Google Scholar: with word "flavor" | Search |
| Google Scholar: with word "odor" | Search |
| Perfumer and Flavorist: | Search |
| Google Patents: | Search |
| US Patents: | Search |
| EU Patents: | Search |
| Pubchem Patents: | Search |
| PubMed: | Search |
| NCBI: | Search |
| JECFA Food Flavoring: | 645 3-phenylpropionaldehyde |
| DG SANTE Food Flavourings: | 05.080 3-phenylpropanal |
| FEMA Number: | 2887 3-phenylpropionaldehyde |
| FDA: | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm (SATF): | 104-53-0 ; 3-PHENYLPROPIONALDEHYDE |
| FDA Regulation: | |
| FDA PART 172 -- FOOD ADDITIVES PERMITTED FOR DIRECT ADDITION TO FOOD FOR HUMAN CONSUMPTION Subpart F--Flavoring Agents and Related Substances Sec. 172.515 Synthetic flavoring substances and adjuvants. | |
| Appearance: | colorless to pale yellow clear viscous liquid (est) |
| Assay: | 95.00 to 100.00 |
| Equivalence Factor for Assay: | 69.09 |
| Halogens: | Chlorine free |
| Food Chemicals Codex Listed: | Yes |
| Specific Gravity: | 1.00700 to 1.01500 @ 25.00 °C. |
| Pounds per Gallon - (est).: | 8.379 to 8.446 |
| Specific Gravity: | 1.00800 to 1.01600 @ 20.00 °C. |
| Pounds per Gallon - est.: | 8.397 to 8.464 |
| Refractive Index: | 1.51900 to 1.52300 @ 20.00 °C. |
| Refractive Index: | 1.51800 to 1.52800 @ 20.00 °C. |
| Melting Point: | 47.00 °C. @ 760.00 mm Hg |
| Boiling Point: | 97.00 to 98.00 °C. @ 12.00 mm Hg |
| Boiling Point: | 104.00 to 105.00 °C. @ 13.00 mm Hg |
| Acid Value: | 10.00 max. KOH/g |
| Vapor Pressure: | 0.131000 mmHg @ 25.00 °C. (est) |
| Flash Point: | 203.00 °F. TCC ( 95.00 °C. ) |
| logP (o/w): | 1.780 (est) |
| Soluble in: | |
| alcohol | |
| dipropylene glycol | |
| water, 1624 mg/L @ 25 °C (est) | |
| Insoluble in: | |
| water | |
| Stability: | |
| alkalis | |
| cream | |
| hair spray | |
| non-discoloring in most media | |
| powder | |
| shampoo | |
| soap | |
| CosIng: | cosmetic data |
| Cosmetic Uses: | perfuming agents |
| 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 | |
| Pictogram |  |
| 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 | |
| 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 ppm | average 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: | - | - | |
| 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 |
| 3-phenylpropanal | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 104-53-0 |
| Pubchem (cid): | 7707 |
| Pubchem (sid): | 134972881 |
| Pherobase: | View |
| (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 |
| FR | acacia |
| FR | almond |
| FR | almond |
| FR | apple blossom |
| FR | balsam |
| blossom | |
| FR | carnation |
| FR | castoreum |
| FR | cherry |
| FR | cinnamon |
| FR | cucumber |
| FR | cyclamen |
| FR | hay new mown hay |
| FR | heliotrope |
| FR | honeydew |
| FR | hyacinth |
| FR | jasmin |
| FR | jonquil |
| FR | lilac |
| FR | lily |
| FR | melon |
| FR | musk |
| FR | orchid |
| FR | oriental |
| FL | plum greengage plum |
| FR | plum mirabelle plum |
| FR | reseda |
| FR | rose |
| FR | rose red rose |
| FR | sweet pea |
| FR | tobacco |
| FR | ylang ylang |
| 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- |
