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methyl octine carbonate
General Material Information
| Preferred name | methyl octine carbonate |
| Trivial Name | Methyl 2-nonynoate |
| Short Description | methyl 2-nonynoate |
| Formula | C10 H16 O2 |
| CAS Number | 111-80-8 |
| FEMA Number | 2726 |
| Flavis Number | 9.156 |
| ECHA Number | 203-909-2 |
| FDA UNII | 8RN66UR57V |
| Nikkaji Number | J34.596B |
| Beilstein Number | 1759870 |
| MDL | MFCD00009547 |
| COE Number | 479 |
| xLogP3-AA | 3.70 (est) |
| Bio Activity Summary | External link |
| NMR Predictor | External link |
| JECFA Food Flavoring | 1356 methyl 2-nonynoate |
| FDA Patent | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm | 111-80-8 ; METHYL 2-NONYNOATE |
| 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 |
| CHEBI: | View |
| CHEMBL: | View |
| HMDB (The Human Metabolome Database): | HMDB31273 |
| FooDB: | FDB003317 |
| Export Tariff Code: | 2916.19.5000 |
| ChemSpider: | View |
Suppliers
PhysChem Properties
| Material listed in food chemical codex | No |
| Molecular weight | 168.2359161377 |
| Specific gravity | @ 25 °C |
| Pounds per Gallon | 7.622 to 7.639 |
| Refractive Index | 1.448 to 1.45 @ 20 °C |
| Boiling Point | 121 to 122°C @ 20 mm Hg |
| Acid Value | 1 max KOH/g |
| Vapor Pressure | 0.057 mmHg @ 25 °C |
| Flash Point TCC Value | 101 °C TCC |
| logP (o/w) | 3.729 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 |
| dipropylene glycol | Yes |
| paraffin oil | Yes |
| water, 142.5 mg/L @ 25 °C (est) | Yes |
| water | No |
| Stability | |
| detergent | Unspecified |
| soap | Unspecified |
Organoleptic Properties
| Odor Type: Green | |
| floral, green, violet leaf, melon, cucumber | |
| Odor strength | high , recommend smelling in a 1.00 % solution or less |
| Substantivity | 112 hour(s) at 100.00 % |
| Luebke, William tgsc, (1986) | At 1.00 % in dipropylene glycol. floral green violet leaf melon cucumber |
| Flavor Type: Green | |
| green, melon, cucumber, violet, tropical, fruity | |
| Luebke, William tgsc, (1986) | Green melon cucumber violet tropical fruity |
| Melon type flavors, especially cantaloupe and strawberry. Useful for a variety of tea flavors. | Sweet, strawberry, melon character |
Potential Uses
| Applications | |
| Odor purposes | Acacia, Angel essence, Apricot, Banana, Berry, Blackberry, Christmas, Chypre, Country meadow, Cucumber, Fern, Floral, Florida breeze, Freesia, Gardenia, Green, Green grass, Herbal, Hibiscus, Honeysuckle, Hyacinth, Jasmin, Lavender, Lily, Lily of the valley, Linden flower, Melon, Orris, Peach, Floral, Plum, Poppy red poppy, Powder, Reseda, Rose, Sherry, Spice, Stephanotis, Sweet pea, Violet leaf, Wine |
| Flavoring purposes | Tea |
| Other purposes | Fahrenheit, Leaf |
| Cosmetic purposes | Perfuming agents |
Safety Information
Safety information
| Preferred SDS: View | |
| European information : | |
| Most important hazard(s): | |
| Xi - Irritant | |
| R 38 - Irritating to skin. R 43 - May cause sensitisation by skin contact. 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) | |
| Acute toxicity, Oral (Category 4), H302 | |
| GHS Label elements, including precautionary statements | |
| Pictogram |  |
| Signal word | Warning |
| Hazard statement(s) | |
| H302 - Harmful if swallowed | |
| Precautionary statement(s) | |
| P264 - Wash skin thouroughly after handling. P270 - Do not eat, drink or smoke when using this product. P301 + P312 - IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell. P330 - Rinse mouth. P501 - Dispose of contents/ container to an approved waste disposal plant. | |
| Human Experience: | |
| 1 % solution: no irritation or sensitization. | |
| Oral/Parenteral Toxicity: | |
| oral-rat LD50 2220 mg/kg FCTXAV 13,871,1975 oral-rat LD50 2220 mg/kg Food and Cosmetics Toxicology. Vol. 13, Pg. 871, 1975. | |
| Dermal Toxicity: | |
| skin-rabbit LD50 5000 mg/kg FCTXAV 13,871,1975 | |
| 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 | |||
| IFRA Critical Effect: | |||
| Dermal sensitization | |||
| IFRA fragrance material specification: | |||
| Should not be used such that the level in finished cosmetic products exceeds 0.002%. When used alone level in the finished cosmetic products should not exceed 0.01%. When present in combination, the combined level in the finished product should not exceed 0.01% of which methyl heptine carbonate should not be more than 0.002% | |||
| View the IFRA Standard | |||
| View IFRA Standards Library for complete information. | |||
| Please review Amendment 49 IFRA documentation for complete information. | |||
| IFRA RESTRICTION LIMITS IN THE FINISHED PRODUCT (%): | |||
| Category 1: Products applied to the lips | |||
| 0.0018 % | |||
| Category 2: Products applied to the axillae | |||
| 0.00055 % | |||
| Category 3: Products applied to the face/body using fingertips | |||
| 0.011 % | |||
| Category 4: Products related to fine fragrance | |||
| 0.010 % | |||
| Category 5: Products applied to the face and body using the hands (palms), primarily leave-on | |||
| Category 5A: Body lotion products applied to the body using the hands (palms), primarily leave-on | |||
| 0.0026 % | |||
| Category 5B: Face moisturizer products applied to the face using the hands (palms), primarily leave-on | |||
| 0.0026 % | |||
| Category 5C: Hand cream products applied to the hands using the hands (palms), primarily leave-on | |||
| 0.0026 % | |||
| Category 5D: Baby Creams, baby Oils and baby talc | |||
| 0.0026 % | |||
| Category 6: Products with oral and lip exposure | |||
| 0.0061 % | |||
| Category 7: Products applied to the hair with some hand contact | |||
| Category 7A: Rinse-off products applied to the hair with some hand contact | |||
| 0.021 % | |||
| Category 7B: Leave-on products applied to the hair with some hand contact | |||
| 0.021 % | |||
| Category 8: Products with significant anogenital exposure | |||
| 0.0011 % | |||
| Category 9: Products with body and hand exposure, primarily rinse off | |||
| 0.020 % | |||
| Category 10: Household care products with mostly hand contact | |||
| Category 10A: Household care excluding aerosol products (excluding aerosol/spray products) | |||
| 0.072 % | |||
| Category 10B: Household aerosol/spray products | |||
| 0.072 % | |||
| Category 11: Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate | |||
| Category 11A: Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure | |||
| 0.040 % | |||
| Category 11B: Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure | |||
| 0.040 % | |||
| Category 12: Products not intended for direct skin contact, minimal or insignificant transfer to skin | |||
| No Restriction | |||
| Notes: | |||
| IFRA FLAVOR REQUIREMENTS: | |||
Due to the possible ingestion of small amounts of fragrance ingredients from their use in products in Categories 1 and 6, materials must not only comply with IFRA Standards but must also be recognized as safe as a flavoring ingredient as defined by the IOFI Code of Practice (www.iofi.org). For more details see chapter 1 of the Guidance for the use of IFRA Standards. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 1.90 (μg/capita/day) | ||
| Maximised Survey-derived Daily Intakes (MSDI-USA): | 21.00 (μg/capita/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: 3 | |||
| Click here to view publication 3 | |||
| average usual ppm | average maximum ppm | ||
| baked goods: | - | 2.20000 | |
| beverages(nonalcoholic): | - | 0.69000 | |
| beverages(alcoholic): | - | - | |
| breakfast cereal: | - | - | |
| cheese: | - | - | |
| chewing gum: | - | - | |
| condiments / relishes: | - | 10.00000 | |
| confectionery froastings: | - | - | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | - | 0.28000 | |
| fruit ices: | - | 0.28000 | |
| gelatins / puddings: | 0.02000 | 0.12000 | |
| granulated sugar: | - | - | |
| gravies: | - | - | |
| hard candy: | - | 0.61000 | |
| 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): |
| Scientific Opinion on Flavouring Group Evaluation 71: Consideration of aliphatic, linear, alpha,beta-unsaturated carboxylic acids and related esters View page or View pdf |
| Scientific Opinion on Flavouring Group Evaluation 95 (FGE.95): Consideration of aliphatic, linear or branched-chain saturated and unsaturated alcohols, aldehydes, acids and related esters evaluated by JECFA (69th 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.05Rev1 (2008) View page or View pdf |
| Scientific Opinion on Flavouring Group Evaluation 71 Revision 1 (FGE.71Rev1): consideration of aliphatic, linear, a,ß-unsaturated alcohols, aldehydes, carboxylic acids, and related esters evaluated by JECFA (63rd and 69th meeting) structurally related to flavouring substances evaluated in FGE.05Rev3 View page or View pdf |
| EPI System: View |
| AIDS Citations:Search |
| Cancer Citations:Search |
| Toxicology Citations:Search |
| EPA Substance Registry Services (TSCA):111-80-8 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :8137 |
| National Institute of Allergy and Infectious Diseases:Data |
| SCCNFP:opinion |
| WGK Germany:2 |
| methyl non-2-ynoate |
| Chemidplus:0000111808 |
| RTECS:RB3450000 for cas# 111-80-8 |