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2-methyl octanal
2-methyl octanal is a synthetic aldehyde used primarily in flavors and fragrances, exhibiting floral and aldehydic aroma characteristics with applications in perfuming agents.
General Material Description
2-methyl octanal is an aldehyde with the molecular formula C9H18O, often encountered as a clear liquid exhibiting a floral, rose-like, lily, and muguet fragrance profile. Also known by synonyms such as methyl hexyl acetaldehyde and alpha-methyl octanal, it is a valuable ingredient in the flavor and fragrance industry. Its chemical structure features a nine-carbon chain with a methyl substitution at the second carbon and an aldehyde functional group. This compound can be naturally found in plants such as Teucrium polium and is also synthetically produced for use in perfuming agents and flavor formulations. The compound is indexed under PubChem (CID 24583) and subjected to various flavor regulatory frameworks.
Occurrence, Applicability & Potential Uses
2-methyl octanal naturally occurs in certain botanical sources, including Teucrium polium. It is widely applied as a flavoring and fragrance agent, contributing aldehydic notes alongside clover, grapefruit, lily, and melon nuances. Its use extends into diffusion products and perfuming agents where floral and fresh aldehydic characteristics are desired. The compound’s use is governed under FEMA (US) regulations, where it holds the FEMA number 2727, and IFRA (Global) standards provide guidelines for maximum concentration levels in fragrances to ensure consumer safety.
Physico-Chemical Properties Summary
2-methyl octanal is a moderately volatile compound with a boiling range between 82 and 83°C at reduced pressure (20 mm Hg), and a specific gravity of approximately 0.82 to 0.83 at 20°C. Its estimated logP value of 3.3 indicates moderate lipophilicity, influencing its solubility profile which includes good solubility in alcohol and dipropylene glycol, but limited solubility in water. The vapor pressure at 25°C is measured at 0.759 mmHg, indicative of its volatility relevant for aroma release in formulations. The flash point is about 156°F (~69°C), necessitating proper handling and storage conditions. 2-methyl octanal displays stability in various consumer product matrices such as bath foam, hair spray, and soap without discolouration. Acid value remains low, ensuring chemical stability in typical product use.
FAQ
What is 2-methyl octanal and what are its main characteristics?
2-methyl octanal is an aldehyde compound with the chemical formula C9H18O, used mainly in the flavor and fragrance industry. It is recognized for its floral and aldehydic odor notes reminiscent of rose, lily, and muguet. The compound appears as a clear liquid and has moderate volatility and lipophilicity, making it suitable for inclusion in various scents and flavors aimed at imparting fresh and floral qualities.
Where does 2-methyl octanal occur naturally, and what are its typical uses?
This compound naturally occurs in plants such as Teucrium polium. Its primary applications involve use as a flavor and fragrance ingredient to provide aldehydic, floral, and fruity notes including clover, grapefruit, lily, and melon. It is employed in perfuming agents and diffusion products to enhance scent profiles. Regulatory frameworks like FEMA (US) govern its safe use in food flavoring and fragrances.
What regulatory standards and safety considerations apply to 2-methyl octanal?
2-methyl octanal is monitored under FEMA (US) with FEMA number 2727 and is subject to IFRA (Global) guidelines that recommend usage levels up to 1.0% in fragrance concentrates. Toxicological data indicate low acute toxicity, with high LD50 values reported in animal models and no significant irritation at typical use concentrations. Safety assessments by RIFM support its use within prescribed limits. It has no GHS hazard classification under OSHA HCS and is considered stable in common consumer product formulations.
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 |
| HMDB (The Human Metabolome Database): | HMDB31684 |
| FooDB: | FDB008345 |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
General Material Information
| Preferred name | 2-methyl octanal |
| Trivial Name | 2-Methyloctanal |
| Short Description | 2-methyloctanal |
| Formula | C9 H18 O |
| CAS Number | 7786-29-0 |
| Deleted CAS Number | 72598-55-1 |
| FEMA Number | 2727 |
| Flavis Number | 5.024 |
| ECHA Number | 232-093-0 |
| FDA UNII | L193398KLN |
| Nikkaji Number | J65.643G |
| MDL | MFCD00216765 |
| COE Number | 113 |
| xLogP3-AA | 3.30 (est) |
| NMR Predictor | External link |
| JECFA Food Flavoring | 270 2-methyloctanal |
| FDA Patent | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm | 7786-29-0 ; 2-METHYLOCTANAL |
| Synonyms |
|
Suppliers
| BOC Sciences | Nagar Haveli Perfumes & Aromatics |
| Parchem | Penta International |
| Penta International Corporation |
PhysChem Properties
| Material listed in food chemical codex | No |
| Molecular weight | 142.24165344238 |
| Specific gravity | @ 20 °C |
| Pounds per Gallon | 6.848 to 6.914 |
| Boiling Point | 82 to 83°C @ 20 mm Hg |
| Acid Value | 10 max KOH/g |
| Vapor Pressure | 0.759 mmHg @ 25 °C |
| Flash Point TCC Value | 68.89 °C TCC |
| logP (o/w) | 3.305 est |
| Solubility | |
| alcohol | Yes |
| dipropylene glycol | Yes |
| water, 152.1 mg/L @ 25 °C (est) | Yes |
| water | No |
| Stability | |
| bath foam | Unspecified |
| hair spray | Unspecified |
| non-discoloring in most media | Unspecified |
| soap | Unspecified |
Organoleptic Properties
| Odor Type: Floral | |
| floral, rose, lily, muguet | |
| General comment | At 100.00 %. floral rose lily muguet |
Occurrences
| (data available) |
Potential Uses
| Applications | |
| Odor purposes | Aldehydic , Clover , Grapefruit , Lily , Melon |
| Other purposes | Diffusion |
| Cosmetic purposes | Perfuming agents |
Safety Information
Safety information
| 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: | |
| 10 % solution: no irritation or sensitization. | |
| Oral/Parenteral Toxicity: | |
| oral-rat LD50 > 5000 mg/kg Food and Chemical Toxicology. Vol. 20, Pg. 753, 1982. | |
| Dermal Toxicity: | |
| skin-rabbit LD50 > 5000 mg/kg Food and Chemical Toxicology. Vol. 20, Pg. 753, 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 2-methyl octanal usage levels up to: | |||
| 1.0000 % in the fragrance concentrate. | |||
| 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: | - | 2.00000 | |
| beverages(nonalcoholic): | - | 1.00000 | |
| beverages(alcoholic): | - | - | |
| breakfast cereal: | - | - | |
| cheese: | - | - | |
| chewing gum: | - | - | |
| condiments / relishes: | - | - | |
| confectionery froastings: | - | - | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | - | 1.00000 | |
| fruit ices: | - | 1.00000 | |
| gelatins / puddings: | - | - | |
| granulated sugar: | - | - | |
| gravies: | - | - | |
| hard candy: | - | 2.00000 | |
| 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
| EPI System: View |
| AIDS Citations:Search |
| Cancer Citations:Search |
| Toxicology Citations:Search |
| EPA Substance Registry Services (TSCA):7786-29-0 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :24583 |
| National Institute of Allergy and Infectious Diseases:Data |
| WGK Germany:2 |
| 2-methyloctanal |
| Chemidplus:0007786290 |