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phenethyl isovalerate
General Material Information
| Preferred name | phenethyl isovalerate |
| Trivial Name | Phenylethyl isovalerate |
| Short Description | isovaleric acid, phenethyl ester |
| Formula | C13 H18 O2 |
| CAS Number | 140-26-1 |
| FEMA Number | 2871 |
| Flavis Number | 9.466 |
| ECHA Number | 205-406-3 |
| FDA UNII | K86JE60K0L |
| Nikkaji Number | J94.653B |
| Beilstein Number | 2504902 |
| MDL | MFCD00044322 |
| COE Number | 461 |
| NMR Predictor | External link |
| JECFA Food Flavoring | 994 phenethyl isovalerate |
| FDA Patent | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm | 140-26-1 ; PHENETHYL ISOVALERATE |
| Synonyms |
|
US / EU / FDA / JECFA / FEMA / Scholar / Patents
| Google Scholar | Start search |
| Google Books | Start search |
| Google Patents | Start search |
| Perfumer & Flavorists | Start search |
| EU Patents | Start search |
| PubMeb | Start search |
| NCBI | Start search |
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 |
| HMDB (The Human Metabolome Database): | HMDB35017 |
| FooDB: | FDB013622 |
| Export Tariff Code: | 2915.60.1000 |
| Typical G.C. | |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
Suppliers
PhysChem Properties
| Material listed in food chemical codex | Yes |
| Molecular weight | 206.28486633301 |
| Specific gravity | @ 25 °C |
| Pounds per Gallon | 8.105 to 8.13 |
| Refractive Index | 1.484 to 1.486 @ 20 °C |
| Boiling Point | 263 to 264°C @ 760 mm Hg |
| Acid Value | 1 max KOH/g |
| Vapor Pressure | 0.003 mmHg @ 25 °C |
| Vapor Density | 7.1 |
| Flash Point TCC Value | 100 °C TCC |
| logP (o/w) | 3.671 est |
| Shelf life | 24 months (or longer if stored properly.) |
| Storage notes | Store in cool, dry place in tightly sealed containers, protected from heat and light. |
| Solubility | |
| alcohol | Yes |
| fixed oils | Yes |
| paraffin oil | Yes |
| water, 16.47 mg/L @ 25 °C (est) | Yes |
| water | No |
Organoleptic Properties
| Odor Type: Floral | |
| floral, fruity, sweet, rose, peach, apricot, ripe, pineapple, tutti frutti, apple, blueberry | |
| Odor strength | medium |
| Substantivity | 68 hour(s) at 100.00 % |
| Luebke, William tgsc, (1985) | At 100.00 %. floral fruity sweet rose peach apricot |
| Mosciano, Gerard P&F 26, No. 1, 52, (2001) | At 1.00 %. Sweet, fruity, ripe pineapple-like with tutti frutti, apple and blueberry nuances |
| Flavor Type: Fruity | |
| sweet, fruity, ripe, pineapple, honey, berry, peach | |
| Mosciano, Gerard P&F 26, No. 1, 52, (2001) | At 2.00 - 10.00 ppm. Sweet, fruity, ripe pineapple, with honey, berry and peachy nuances |
| PHENYLETHYL METHYLBUTYRATE adds an interesting ripe pineapple profile to flavors with complementary honey, berry and peachy nuances. | Nice floral, sweet and fruity notes |
Occurrences
| (data available) |
Potential Uses
| Applications | |
| Odor purposes | Apple , Apple blossom , Crabapple , Apple green apple , Apple red apple , Apricot , Balsam , Blueberry , Bramble arctic bramble blackberry , Cherry , Citrus , Coconut tropical coconut , Cologne , Crabapple blossom , Eglantine , Elder flower , Fig , Floral , Fruit , Gooseberry , Grape , Hibiscus , Honey , Honeysuckle , Kewda , Oriental , Pansy , Passion blossom , Passion fruit , Peach , Pear , Pineapple , Plum , Pomegranate , Rose , Rose tea rose , Spearmint , Stephanotis , Strawberry , Tansy oil replacer , Tobacco , Valerian , Wallflower , Wisteria |
| Flavoring purposes | Brandy apple brandy , Arrack , Beer , Candy , Cloudberry bakeapple , Jackfruit , Molasses , Necterine , Tansy oil replacer , Tea , Tropical , Valerian |
| Other purposes | Blossom tropical blossom , Rose wild rose |
| Cosmetic purposes | Perfuming agents |
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 36 - Wear suitable protective clothing. | |
| Hazards identification | |
| Classification of the substance or mixture | |
| GHS Classification in accordance with 29 CFR 1910 (OSHA HCS) | |
| None found. | |
| GHS Label elements, including precautionary statements | |
| Pictogram | |
| Hazard statement(s) | |
| None found. | |
| Precautionary statement(s) | |
| None found. | |
| Human Experience: | |
| 2 % solution: no irritation or sensitization. | |
| Oral/Parenteral Toxicity: | |
| oral-rat LD50 6220 mg/kg Voprosy Pitaniya. Problems of Nutrition. Vol. 33(5), Pg. 48, 1974. oral-mouse LD50 6220 mg/kg Voprosy Pitaniya. Problems of Nutrition. Vol. 33(5), Pg. 48, 1974. oral-guinea pig LD50 6220 mg/kg Voprosy Pitaniya. Problems of Nutrition. Vol. 33(5), Pg. 48, 1974. | |
| Dermal Toxicity: | |
| skin-rabbit LD50 > 5000 mg/kg Food and Cosmetics Toxicology. Vol. 12, Pg. 961, 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 phenethyl isovalerate usage levels up to: | |||
| 8.0000 % in the fragrance concentrate. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 81.00 (μg/capita/day) | ||
| Maximised Survey-derived Daily Intakes (MSDI-USA): | 30.00 (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: | - | 6.10000 | |
| beverages(nonalcoholic): | - | 1.30000 | |
| beverages(alcoholic): | - | - | |
| breakfast cereal: | - | - | |
| cheese: | - | - | |
| chewing gum: | 0.80000 | 45.00000 | |
| condiments / relishes: | - | - | |
| confectionery froastings: | - | - | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | - | 2.50000 | |
| fruit ices: | - | 2.50000 | |
| gelatins / puddings: | - | - | |
| granulated sugar: | - | - | |
| gravies: | - | - | |
| hard candy: | - | 5.90000 | |
| 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 14 (FGE.14): Phenethyl alcohol, aldehyde, esters, and related phenylacetic acid esters from chemical group 15 (Commission Regulation (EC) No 1565/2000 of 18 July 2000) View page or View pdf |
| Flavouring Group Evaluation 53 (FGE.53): Consideration of phenethyl alcohol, aldehyde, acid and related acetals and esters evaluated by JECFA (59th meeting) structurally related to phenethyl alcohol, aldehyde, esters and related phenylacetic acid esters evaluated by EFSA in FGE.14 (2005) and one phenoxyethyl ester evaluated in FGE.23 (2006) (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 14, Revision 1 (FGE.14Rev1): Phenethyl alcohol, aldehyde, acetals, carboxylic acid and related esters from chemical group 15 and 22 [1] - Opinion of the Scientific Panel on Food Additives, Flavourings, Processing Aids and Materials in Contact with Food View page or View pdf |
| Flavouring Group Evaluation 53, Revision 1 (FGE.53Rev1): Consideration of phenethyl alcohol, aldehyde, acid and related acetals and esters evaluated by JECFA (59th meeting) FGE.23Rev1 (2008) View page or View pdf |
| Safety of 31 flavouring compounds belonging to different chemical groups when used as feed additives 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):140-26-1 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :8792 |
| National Institute of Allergy and Infectious Diseases:Data |
| WGK Germany:1 |
| 2-phenylethyl 3-methylbutanoate |
| Chemidplus:0000140261 |
| RTECS:NY1511500 for cas# 140-26-1 |