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(Z)-3-hexen-1-yl isobutyrate
General Material Information
| Preferred name | (Z)-3-hexen-1-yl isobutyrate |
| Trivial Name | cis-3-Hexenyl isobutyrate |
| Short Description | cis-3-hexenyl isobutyrate |
| Formula | C10 H18 O2 |
| CAS Number | 41519-23-7 |
| FEMA Number | 3929 |
| Flavis Number | 9.563 |
| ECHA Number | 255-424-0 |
| FDA UNII | R84N0RD251 |
| Nikkaji Number | J183.044I |
| Beilstein Number | 1759547 |
| MDL | MFCD00036529 |
| COE Number | 11783 |
| xLogP3-AA | 2.90 (est) |
| NMR Predictor | External link |
| JECFA Food Flavoring | 1275 cis-3-hexenyl isobutyrate |
| FDA Patent | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm | 41519-23-7 ; (Z)-3-HEXENYL ISOBUTYRATE |
| 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 |
| CHEMBL: | View |
| HMDB (The Human Metabolome Database): | HMDB40213 |
| FooDB: | FDB019925 |
| Export Tariff Code: | 2915.60.5000 |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
Suppliers
PhysChem Properties
| Material listed in food chemical codex | No |
| Molecular weight | 170.25186157227 |
| Specific gravity | @ 25 °C |
| Pounds per Gallon | 7.339 to 7.364 |
| Specific gravity | @ 20 °C |
| Pounds per Gallon | 7.323 to 7.406 |
| Refractive Index | 1.424 to 1.432 @ 20 °C |
| Acid Value | 1 max KOH/g |
| Vapor Pressure | 0.182 mmHg @ 25 °C |
| Vapor Density | 5.8 |
| Flash Point TCC Value | 66.67 °C TCC |
| logP (o/w) | 3.263 est |
| Solubility | |
| alcohol | Yes |
| water, 60.2 mg/L @ 25 °C (est) | Yes |
| water | No |
| Stability | |
| acid cleaner | Unspecified |
| alcoholic lotion | Unspecified |
| antiperspirant | Unspecified |
| deo stick | Unspecified |
| detergent perborate | Unspecified |
| fabric softener | Unspecified |
| hard surface cleaner | Unspecified |
| liquid detergent | Unspecified |
| shampoo | Unspecified |
| soap | Unspecified |
Organoleptic Properties
| Odor Type: Fruity | |
| fruity, green, pear, apple, tropical, mango, tomato leaf, violet leaf, sweet | |
| Odor strength | high , recommend smelling in a 10.00 % solution or less |
| Substantivity | > 8 hour(s) at 100.00 % |
| Luebke, William tgsc, (2017) | At 10.00 % in dipropylene glycol. fruity green pear apple tropical mango tomato leaf violet leaf |
| Mosciano, Gerard P&F 25, No. 5, 72, (2000) | At 1.00 %. Sweet fruity apple and pear, fading to a slight green character |
| Flavor Type: Fruity | |
| fruity, spicy, apple, pear, green, asparagus, bean green bean, guava, sweet, beany, filbert | |
| Luebke, William tgsc, (2017) | Sweet fruity spicy apple pear green asparagus green bean guava |
| Mosciano, Gerard P&F 25, No. 5, 72, (2000) | At 1.00 - 5.00 ppm. Sweet fruity apple and pear with a slight green character and nuances of raw beans and filberts |
| Can be used for apple, pear, pineapple, strawberry, and other berries. | Fresh, green, fruity notes |
| General comment | Green, fruity, apple-like |
Occurrences
| (data available) |
Potential Uses
| Applications | |
| Odor purposes | Apple , Floral , Green , Herbal , Lavender , Lemon , Melon , Mint , Orange , Pear , Pineapple , Privet |
| Flavoring purposes | Fruit tropical fruit , Nut |
| Other purposes | Grass , Natural |
| 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 36/39 - Wear suitable clothing and eye/face protection. | |
| 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. | |
| Oral/Parenteral Toxicity: | |
| gavage-rat LD50 [sex: M/F] > 25000 mg/kg (Moran et al., 1980) gavage-mouse LD50 [sex: M/F] > 25000 mg/kg (Moran et al., 1980) oral-rat LD50 > 5000 mg/kg Food and Cosmetics Toxicology. Vol. 17, Pg. 799, 1979. | |
| Dermal Toxicity: | |
| skin-rabbit LD50 > 5000 mg/kg Food and Cosmetics Toxicology. Vol. 17, Pg. 799, 1979. | |
| 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 (Z)-3-hexen-1-yl isobutyrate usage levels up to: | |||
| 2.0000 % in the fragrance concentrate. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 12.00 (μg/capita/day) | ||
| Maximised Survey-derived Daily Intakes (MSDI-USA): | 18.00 (μg/capita/day) | ||
| Modified Theoretical Added Maximum Daily Intake (mTAMDI): | ND (μg/person/day) | ||
| Threshold of Concern: | 1800 (μg/person/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: 19. Update in publication number(s): 20 | |||
| Click here to view publication 19 | |||
| average usual ppm | average maximum ppm | ||
| baked goods: | 16.00000 | 150.00000 | |
| beverages(nonalcoholic): | 2.00000 | 20.00000 | |
| beverages(alcoholic): | 4.00000 | 8.00000 | |
| breakfast cereal: | - | - | |
| cheese: | - | - | |
| chewing gum: | 15.00000 | 150.00000 | |
| condiments / relishes: | 5.00000 | 50.00000 | |
| confectionery froastings: | 5.00000 | 50.00000 | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | 7.00000 | 15.00000 | |
| fruit ices: | - | - | |
| gelatins / puddings: | - | - | |
| granulated sugar: | - | - | |
| gravies: | - | - | |
| hard candy: | 5.00000 | 50.00000 | |
| imitation dairy: | - | - | |
| instant coffee / tea: | - | - | |
| jams / jellies: | - | - | |
| meat products: | - | - | |
| milk products: | 2.00000 | 20.00000 | |
| 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): |
| Flavouring Group Evaluation 62 (FGE.62) Consideration of linear and branched-chain aliphatic unsaturated, unconjugated alcohols, aldehydes, acids, and related esters evaluated by JECFA (61st meeting) structurally related to esters of branched- and straight-chain aliphatic saturated primary alcohols and of one secondary alcohol, and branched- and straight-chain unsaturated carboxylic acids evaluated by EFSA in FGE.05 (2005) and to straight- and branched-chain aliphatic unsaturated primary alcohols, aldehydes, carboxylic acids, and esters evaluated by EFSA in FGE.06 (2004) (Commission Regulation (EC) No 1565/2000 of 18 July 2000) View page or View pdf |
| Flavouring Group Evaluation 62 Rev1 (FGE.62 Rev1): Consideration of of linear and branched-chain aliphatic unsaturated, unconjugated alcohols, aldehydes, acids, and related esters evaluated by JECFA (61st and 68th meeting) structurally related to branched- and straight-chain unsaturated carboxylic acids and esters of these with aliphatic saturated alcohols evaluated by EFSA in FGE.05Rev2 (2010) and to straight- and branched-chain aliphatic unsaturated primary alcohols, aldehydes, carboxylic acids, and esters evaluated by EFSA in FGE.06Rev1 (2008) View page or View pdf |
| Safety and efficacy of non-conjugated and accumulated unsaturated straight-chain and branched-chain, aliphatic primary alcohols, aldehydes, acids, acetals and esters belonging to chemical group 4 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):41519-23-7 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :5352539 |
| National Institute of Allergy and Infectious Diseases:Data |
| WGK Germany:2 |
| [(Z)-hex-3-enyl] 2-methylpropanoate |
| Chemidplus:0041519237 |
| RTECS:UA2470200 for cas# 41519-23-7 |