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methyl heptine carbonate
General Material Information
| Preferred name | methyl heptine carbonate |
| Trivial Name | Methyl 2-octynoate |
| Short Description | methyl 2-octynoate |
| Formula | C9 H14 O2 |
| CAS Number | 111-12-6 |
| Deleted CAS Number | 53073-28-2 |
| FEMA Number | 2729 |
| Flavis Number | 9.158 |
| ECHA Number | 203-836-6 |
| FDA UNII | 0TTP6YT2T3 |
| Nikkaji Number | J22.135J |
| Beilstein Number | 1756887 |
| MDL | MFCD00009530 |
| COE Number | 481 |
| xLogP3-AA | 3.20 (est) |
| Bio Activity Summary | External link |
| NMR Predictor | External link |
| JECFA Food Flavoring | 1357 methyl 2-octynoate |
| FDA Patent | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm | 111-12-6 ; METHYL 2-OCTYNOATE |
| 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 |
Literature & References
| methyl oct-2-ynoate | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 111-12-6 |
| Pubchem (cid): | 8092 |
| Pubchem (sid): | 134974862 |
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): | HMDB31302 |
| FooDB: | FDB003354 |
| Export Tariff Code: | 2916.19.5000 |
| ChemSpider: | View |
Suppliers
PhysChem Properties
| Material listed in food chemical codex | Yes |
| Molecular weight | 154.208984375 |
| Specific gravity | @ 25 °C |
| Pounds per Gallon | 7.647 to 7.689 |
| Refractive Index | 1.446 to 1.449 @ 20 °C |
| Boiling Point | 217 to 220°C @ 760 mm Hg |
| Acid Value | 1 max KOH/g |
| Vapor Pressure | 0.125 mmHg @ 25 °C |
| Flash Point TCC Value | 88.89 °C TCC |
| logP (o/w) | 3.22 est |
| Shelf life | 12 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 |
| fixed oils | Yes |
| water, 433.9 mg/L @ 25 °C (est) | Yes |
| water | No |
| glycerin | No |
| Stability | |
| non-discoloring in most media | Unspecified |
Organoleptic Properties
| Odor Type: Green | |
| green, leafy, waxy, violet, cucumber, vegetable, fruity, fatty, melon, violet leaf, floral | |
| Odor strength | high , recommend smelling in a 1.00 % solution or less |
| Substantivity | 240 hour(s) at 100.00 % |
| Luebke, William tgsc, (1986) | At 1.00 % in dipropylene glycol. green leafy waxy violet cucumber |
| Mosciano, Gerard P&F 22, No. 1, 57, (1997) | Green, vegetative, fruity, fatty, waxy, cucumber, melon and violet leaf-like with floral nuances |
| Flavor Type: Green | |
| green, vegetable, fatty, fruity, melon rind, cucumber, mushroom, dairy | |
| Mosciano, Gerard P&F 22, No. 1, 57, (1997) | At 15.00 ppm. Green, vegetative, fatty, fruity, rindy, melon and cucumber with mushroom and dairy nuances |
| Melon type flavors, especially cantaloupe and strawberry. Useful for a variety of tea flavors. | Strong, sweet melon character |
Potential Uses
| Applications | |
| Odor purposes | Acacia , Apricot , Banana , Cucumber , Earth , Frangipani plumeria , Freesia , Green , Hay new mown hay , Honeysuckle , Jasmin , Jonquil , Melon , Melon , Mimosa , Orris , Peach , Pear , Floral , Reseda , Rose , Stephanotis , Strawberry , Sweet pea , Tuberose , Violet leaf , Wallflower , Woody |
| Flavoring purposes | Tea |
| Other purposes | Leaf , Scandal , Straw |
| Cosmetic purposes | Perfuming agents |
Safety Information
Safety information
| Preferred SDS: View | |
| European information : | |
| Most important hazard(s): | |
| Xn - Harmful. | |
| R 22 - Harmful if swallowed. R 38 - Irritating to skin. R 43 - May cause sensitisation by skin contact. S 02 - Keep out of the reach of children. S 20/21 - When using do not eat, drink or smoke. 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) | |
| Flammable liquids (Category 4), H227 Acute toxicity, Oral (Category 4), H302 Skin irritation (Category 2), H315 | |
| GHS Label elements, including precautionary statements | |
| Pictogram |  |
| Signal word | Warning |
| Hazard statement(s) | |
| H227 - Combustible liquid H302 - Harmful if swallowed H315 - Causes skin irritation | |
| Precautionary statement(s) | |
| P210 - Keep away from heat/sparks/open flames/hot surfaces. — No smoking. P264 - Wash skin thouroughly after handling. P270 - Do not eat, drink or smoke when using this product. P280 - Wear protective gloves/protective clothing/eye protection/face protection. P301 + P312 - IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell. P302 + P352 - IF ON SKIN: wash with plenty of soap and water. P330 - Rinse mouth. P332 + P313 - IF SKIN irritation occurs: Get medical advice/attention. P362 - Take off contaminated clothing and wash before reuse. P370 + P378 - In case of fire: Use dry sand, dry chemical or alcohol-resistant foam for extinction. P403 + P235 - Store in a well-ventilated place. Keep cool. 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 1530 mg/kg Food and Cosmetics Toxicology. Vol. 17, Pg. 375, 1979. | |
| Dermal Toxicity: | |
| skin-rabbit LD50 3300 mg/kg Food and Cosmetics Toxicology. Vol. 17, Pg. 375, 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 | |||
| 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 | |||
| 0.0085 % | |||
| Category 2: Products applied to the axillae | |||
| 0.0025 % | |||
| Category 3: Products applied to the face/body using fingertips | |||
| 0.051 % | |||
| Category 4: Products related to fine fragrance | |||
| 0.047 % | |||
| 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 | |||
| 0.012 % | |||
| Category 5B: Face moisturizer products applied to the face using the hands (palms), primarily leave-on | |||
| 0.012 % | |||
| Category 5C: Hand cream products applied to the hands using the hands (palms), primarily leave-on | |||
| 0.012 % | |||
| Category 5D: Baby Creams, baby Oils and baby talc | |||
| 0.012 % | |||
| Category 6: Products with oral and lip exposure | |||
| 0.028 % | |||
| Category 7: Products applied to the hair with some hand contact | |||
| Category 7A: Rinse-off products applied to the hair with some hand contact | |||
| 0.096 % | |||
| Category 7B: Leave-on products applied to the hair with some hand contact | |||
| 0.096 % | |||
| Category 8: Products with significant anogenital exposure | |||
| 0.005 % | |||
| Category 9: Products with body and hand exposure, primarily rinse off | |||
| 0.092 % | |||
| Category 10: Household care products with mostly hand contact | |||
| Category 10A: Household care excluding aerosol products (excluding aerosol/spray products) | |||
| 0.33 % | |||
| Category 10B: Household aerosol/spray products | |||
| 0.33 % | |||
| 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 | |||
| 0.18 % | |||
| Category 11B: Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure | |||
| 0.18 % | |||
| 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): | 18.00 (μg/capita/day) | ||
| Maximised Survey-derived Daily Intakes (MSDI-USA): | 38.00 (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: | - | 1.40000 | |
| beverages(nonalcoholic): | - | 0.15000 | |
| beverages(alcoholic): | - | - | |
| breakfast cereal: | - | - | |
| cheese: | - | - | |
| chewing gum: | 13.00000 | 20.00000 | |
| condiments / relishes: | - | - | |
| confectionery froastings: | - | - | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | - | 0.30000 | |
| fruit ices: | - | 0.30000 | |
| gelatins / puddings: | 1.70000 | 1.70000 | |
| granulated sugar: | - | - | |
| gravies: | - | - | |
| hard candy: | - | 1.40000 | |
| imitation dairy: | - | - | |
| instant coffee / tea: | - | - | |
| jams / jellies: | - | 0.23000 | |
| 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):111-12-6 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :8092 |
| National Institute of Allergy and Infectious Diseases:Data |
| SCCNFP:opinion |
| WGK Germany:2 |
| methyl oct-2-ynoate |
| Chemidplus:0000111126 |
| RTECS:RI2735000 for cas# 111-12-6 |