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3,7-dimethyl-6-octenoic acid
General Material Information
| Preferred name | 3,7-dimethyl-6-octenoic acid |
| Trivial Name | Citronellic acid |
| Short Description | citronellic acid |
| Formula | C10 H18 O2 |
| CAS Number | 502-47-6 |
| Deleted CAS Number | 57030-77-0 |
| FEMA Number | 3142 |
| Flavis Number | 8.036 |
| ECHA Number | 207-939-7 |
| FDA UNII | 1JJT408R87 |
| Nikkaji Number | J11.776E |
| Beilstein Number | 1722960 |
| MDL | MFCD00002728 |
| COE Number | 616 |
| xLogP3-AA | 3.00 (est) |
| NMR Predictor | External link |
| JECFA Food Flavoring | 1221 3,7-dimethyl-6-octenoic acid |
| FDA Patent | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm | 502-47-6 ; 3,7-DIMETHYL-6-OCTENOIC ACID |
| 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
| 3,7-dimethyloct-6-enoic acid | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 502-47-6 |
| Pubchem (cid): | 10402 |
| Pubchem (sid): | 134978591 |
| Pherobase: | View |
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 |
| UM BBD: | Search |
| KEGG (GenomeNet): | C16462 |
| HMDB (The Human Metabolome Database): | HMDB35837 |
| FooDB: | FDB014607 |
| Export Tariff Code: | 2916.19.5000 |
| Typical G.C. | |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
| Wikipedia: | View |
Suppliers
PhysChem Properties
| Material listed in food chemical codex | No |
| Molecular weight | 170.25186157227 |
| Specific gravity | @ 20 °C |
| Pounds per Gallon | 7.706 to 7.731 |
| Refractive Index | 1.452 to 1.455 @ 20 °C |
| Boiling Point | 121 to 122°C @ 1 mm Hg |
| Vapor Pressure | 0.005 mmHg @ 25 °C |
| Flash Point TCC Value | 110 °C TCC |
| logP (o/w) | 3.159 est |
| Solubility | |
| alcohol | Yes |
| water, slightly | Yes |
| water, 89.48 mg/L @ 25 °C (est) | Yes |
| water | No |
Organoleptic Properties
| Odor Type: Green | |
| green, grassy, smoky, fatty, floral, waxy, citronella, vegetable, tobacco | |
| General comment | At 10.00 % in dipropylene glycol. green grassy smoky fatty floral |
| Mosciano, Gerard P&F 25, No. 6, 26, (2000) | At 1.00 %. Fatty, waxy, heavy, floral with a slight citronella nuance. It also has vegetative and tobacco nuances |
| Flavor Type: Floral | |
| floral, rose, fruity, melon, citronella, citrus | |
| Mosciano, Gerard P&F 25, No. 6, 26, (2000) | At 5.00 - 30.00 ppm. Mild, floral, rosy, fruity melon with slight hints of citronella and citrus |
Occurrences
| (data available) |
Potential Uses
| Applications | |
| Odor purposes | Citronella , Floral , Geranium , Hay new mown hay , Tobacco , Woody |
| Flavoring purposes | Apricot , Berry mixed berry , Citrus , Green , Lemon , Lemongrass , Melon , Prune , Raisin , Tea |
| Other purposes | Grass |
| Cosmetic purposes | Antidandruff agents , Antimicrobial agents , Fragrance |
Safety Information
Safety information
| Preferred SDS: View | |
| European information : | |
| Most important hazard(s): | |
| Xn - Harmful. | |
| R 21 - Harmful in contact with skin. R 38 - Irritating to skin. S 02 - Keep out of the reach of children. S 24 - Avoid contact with skin. S 36/37 - Wear suitable protective clothing and gloves. | |
| 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 2610 mg/kg Food and Chemical Toxicology. Vol. 20, Pg. 653, 1982. | |
| Dermal Toxicity: | |
| skin-rabbit LD50 450 mg/kg Food and Chemical Toxicology. Vol. 20, Pg. 653, 1982. | |
| 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 3,7-dimethyl-6-octenoic acid usage levels up to: | |||
| 2.0000 % in the fragrance concentrate. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 2.70 (μg/capita/day) | ||
| Maximised Survey-derived Daily Intakes (MSDI-USA): | 0.20 (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: 4 | |||
| Click here to view publication 4 | |||
| average usual ppm | average maximum ppm | ||
| baked goods: | - | 0.50000 | |
| beverages(nonalcoholic): | - | 0.50000 | |
| beverages(alcoholic): | - | - | |
| breakfast cereal: | - | - | |
| cheese: | - | - | |
| chewing gum: | - | - | |
| condiments / relishes: | - | - | |
| confectionery froastings: | - | - | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | - | 0.50000 | |
| fruit ices: | - | 0.50000 | |
| gelatins / puddings: | - | 0.50000 | |
| granulated sugar: | - | - | |
| gravies: | - | - | |
| hard candy: | - | 0.50000 | |
| 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): |
| Flavouring Group Evaluation 72 (FGE.72): Consideration of aliphatic, branched-chain saturated and unsaturated alcohols, aldehydes, acids, and related esters evaluated by the JECFA (61st meeting) structurally related to branched- and straight-chain unsaturated carboxylic acids. Esters of these and straight-chain aliphatic saturated alcohols evaluated by EFSA in FGE.05Rev2 (2010) View page or View pdf |
| Scientific Opinion on Flavouring Group Evaluation 72, Revision 1 (FGE.72Rev1): Consideration of aliphatic, branched-chain saturated and unsaturated alcohols, aldehydes, acids, and related esters evaluated by the JECFA (61st meeting) structurally related to branched- and straight-chain unsaturated carboxylic acids, esters of these and straight-chain aliphatic saturated alcohols evaluated by EFSA in FGE.05Rev2 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 |
| Scientific Opinion on Flavouring Group Evaluation 72, Revision 2 (FGE.72Rev2): consideration of aliphatic, branched-chain saturated and unsaturated alcohols, aldehydes, acids and related esters evaluated by JECFA (61st, 68th and 69th meetings) and structurally related to flavouring substances 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):502-47-6 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :10402 |
| National Institute of Allergy and Infectious Diseases:Data |
| WISER:UN 2810 |
| WGK Germany:3 |
| 3,7-dimethyloct-6-enoic acid |
| Chemidplus:0000502476 |
| RTECS:RH3230000 for cas# 502-47-6 |