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(Z)-3-hexen-1-yl hexanoate
General Material Information
| Preferred name | (Z)-3-hexen-1-yl hexanoate |
| Trivial Name | (Z)-3-Hexenyl hexanoate |
| Short Description | cis-3-hexenyl hexanoate |
| Formula | C12 H22 O2 |
| CAS Number | 31501-11-8 |
| Deleted CAS Number | 82780-67-4 |
| FEMA Number | 3403 |
| Flavis Number | 9.271 |
| ECHA Number | 250-661-6 |
| FDA UNII | UYX8RFU917 |
| Nikkaji Number | J118.171H |
| Beilstein Number | 2326469 |
| MDL | MFCD00036552 |
| COE Number | 11779 |
| xLogP3-AA | 3.80 (est) |
| NMR Predictor | External link |
| JECFA Food Flavoring | 165 cis-3-hexenyl hexanoate |
| FDA Patent | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm | 31501-11-8 ; CIS-3-HEXENYL HEXANOATE |
| 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): | HMDB33378 |
| FooDB: | FDB011408 |
| Export Tariff Code: | 2915.90.5050 |
| Typical G.C. | |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
Suppliers
PhysChem Properties
| Material listed in food chemical codex | No |
| Molecular weight | 198.30574035645 |
| Specific gravity | @ 25 °C |
| Pounds per Gallon | 7.281 to 7.347 |
| Refractive Index | 1.433 to 1.439 @ 20 °C |
| Boiling Point | 222 to 224°C @ 760 mm Hg |
| Vapor Pressure | 0.016 mmHg @ 25 °C |
| Vapor Density | 6.8 |
| Flash Point TCC Value | 104.44 °C TCC |
| logP (o/w) | 4.438 est |
| Shelf life | 18 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 |
| water, slightly | Yes |
| water, 5.496 mg/L @ 25 °C (est) | Yes |
| water | No |
Organoleptic Properties
| Odor Type: Green | |
| fruity, green, waxy, pear, winey, tropical, grassy, pineapple, fatty, pulpy, balsamic | |
| Odor strength | medium |
| Substantivity | 8 hour(s) at 100.00 % |
| Luebke, William tgsc, (2009) | At 100.00 %. fruity green waxy pear winey tropical grassy pineapple |
| Mosciano, Gerard P&F 22, No. 6, 41, (1997) | At 2.00 %. Fruity, waxy, green, fatty, tropical and pulpy with a winey, balsamic nuance |
| Flavor Type: Green | |
| green, fruity, fatty, tropical, pulpy, citrus | |
| Mosciano, Gerard P&F 22, No. 6, 41, (1997) | At 5.00 ppm. Green, fruity, fatty, tropical and pulpy with citrus and green nuances |
| To enhance pulpiness, particularly in pear, ripe strawberry, and tropical flavors. | Sweet, green, herbal, creamy notes of Bartlett pear |
| General comment | Green, fruity pear |
| Cis-3-HEXENYL HEXANOATE NAT brings tropical and pulpy profile with citrus and green nuances to all kinds of fruit flavors | Fruity and tropical notes |
Occurrences
| (data available) |
Potential Uses
| Applications | |
| Odor purposes | Apple, Berry, Cornmint, Green, Herbal, Mango, Melon, Orange, Passion fruit, Pear, Pineapple, Quince, Rose, Strawberry |
| Flavoring purposes | Cornmint, Fruit tropical fruit, Necterine, Pepper tabasco pepper |
| Cosmetic purposes | Perfuming agents |
Safety Information
Safety information
| Preferred SDS: View | |
| European information : | |
| Most important hazard(s): | |
| None - None found. | |
| S 02 - Keep out of the reach of children. S 24/25 - Avoid contact with skin and eyes. | |
| 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: | |
| oral-rat LD50 > 5000 mg/kg (Moreno, 1978b) oral-rat LDLo 5000 mg/kg Food and Chemical Toxicology. Vol. 30, Pg. 45S, 1992. | |
| Dermal Toxicity: | |
| skin-rabbit LD50 5000 mg/kg Food and Chemical Toxicology. Vol. 30, Pg. 45S, 1992. | |
| 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 hexanoate usage levels up to: | |||
| 12.0000 % in the fragrance concentrate. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 0.21 (μg/capita/day) | ||
| Modified Theoretical Added Maximum Daily Intake (mTAMDI): | 3724 (μg/person/day) | ||
| Threshold of Concern: | 1800 (μg/person/day) | ||
| 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: 7 | |||
| Click here to view publication 7 | |||
| average usual ppm | average maximum ppm | ||
| baked goods: | - | 3.00000 | |
| beverages(nonalcoholic): | - | 0.50000 | |
| beverages(alcoholic): | - | - | |
| breakfast cereal: | - | - | |
| cheese: | - | - | |
| chewing gum: | - | - | |
| condiments / relishes: | - | - | |
| confectionery froastings: | - | - | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | - | 2.00000 | |
| fruit ices: | - | 2.00000 | |
| gelatins / puddings: | - | 2.00000 | |
| granulated sugar: | - | - | |
| gravies: | - | - | |
| hard candy: | - | 3.00000 | |
| imitation dairy: | - | - | |
| instant coffee / tea: | - | - | |
| jams / jellies: | - | 2.00000 | |
| 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: | - | - | |
| Food categories according to Commission Regulation EC No. 1565/2000 (EC, 2000) in FGE.06 (EFSA, 2002a). According to the Industry the "normal" use is defined as the average of reported usages and "maximum use" is defined as the 95th percentile of reported usages (EFSA, 2002i). | |||
| Note: mg/kg = 0.001/1000 = 0.000001 = 1/1000000 = ppm. | |||
| average usage mg/kg | maximum usage mg/kg | ||
| Dairy products, excluding products of category 02.0 (01.0): | 7.00000 | 35.00000 | |
| Fats and oils, and fat emulsions (type water-in-oil) (02.0): | 5.00000 | 25.00000 | |
| Edible ices, including sherbet and sorbet (03.0): | 10.00000 | 50.00000 | |
| Processed fruit (04.1): | 7.00000 | 35.00000 | |
| Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): | - | - | |
| Confectionery (05.0): | 10.00000 | 50.00000 | |
| Chewing gum (05.3): | - | - | |
| Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): | 5.00000 | 25.00000 | |
| Bakery wares (07.0): | 10.00000 | 50.00000 | |
| Meat and meat products, including poultry and game (08.0): | 2.00000 | 10.00000 | |
| Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0): | 2.00000 | 10.00000 | |
| Eggs and egg products (10.0): | - | - | |
| Sweeteners, including honey (11.0): | - | - | |
| Salts, spices, soups, sauces, salads, protein products, etc. (12.0): | 5.00000 | 25.00000 | |
| Foodstuffs intended for particular nutritional uses (13.0): | 10.00000 | 50.00000 | |
| Non-alcoholic ("soft") beverages, excl. dairy products (14.1): | 5.00000 | 25.00000 | |
| Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): | - | - | |
| Ready-to-eat savouries (15.0): | 20.00000 | 100.00000 | |
| Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0): | 5.00000 | 25.00000 | |
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 2, Revision 1 (FGE.02) : Branched- and straight-chain aliphatic saturated primary alcohols and related esters of primary alcohols and straight-chain carboxylic acids and one straight-chain aldehyde from chemical groups 1 and 2 (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 |
| 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):31501-11-8 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :5352543 |
| National Institute of Allergy and Infectious Diseases:Data |
| WGK Germany:2 |
| [(Z)-hex-3-enyl] hexanoate |
| Chemidplus:0031501118 |
| RTECS:MO8380000 for cas# 31501-11-8 |