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3-heptanone
3-Heptanone is a ketone compound with a green, fruity aroma used primarily in flavor and fragrance applications.
General Material Description
3-Heptanone, also known by synonyms such as butyl ethyl ketone and heptan-3-one, is a saturated aliphatic ketone with the molecular formula C7H14O. It appears as a colorless liquid and exhibits a strong green, fatty fruity odor characterized by ketonic and fruity notes, often described as sweet with a musty cheese-like nuance. This compound is identified under various chemical registers including PubChem (PubChem). It is naturally found in diverse food sources including apricot, pear, peach, coffee, and spearmint oil. Industrially, it is sourced through chemical synthesis for use in flavor and fragrance formulations.
Occurrence, Applicability & Potential Uses
3-Heptanone occurs naturally in a range of fruits such as apricot, peach, and pear, as well as in coffee, spearmint oil, violet, and certain floral species like ginger lily. Its presence in these biological materials contributes to their characteristic aromas and flavors. Due to its distinctive green and fruity odor profile, 3-heptanone is widely used as a flavor and fragrance ingredient in foods and consumer products. The compound enhances flavor notes of apple, banana, melon, and various cheese types including blue and parmesan. Regulatory evaluations, such as those by FEMA (US), provide guidelines for safe use levels in flavor formulations. Additionally, it serves as a perfuming agent in cosmetic products under IFRA (Global) standards.
Physico-Chemical Properties Summary
3-Heptanone is a colorless liquid with a molecular weight of approximately 114.19 g/mol. It has a boiling point range of 146 to 148°C at standard atmospheric pressure (760 mm Hg) and a vapor pressure of about 4.215 mmHg at 25°C, indicating moderate volatility. The compound exhibits moderate lipophilicity with an estimated log P value near 2. Its solubility profile shows it is soluble in alcohol and slightly soluble in water (4300 mg/L at 20°C). The vapor density is about 3.93 relative to air. The flash point is measured at 106°F (approximately 41°C), classifying it as a flammable liquid. These properties influence its behavior in formulations and storage requirements, particularly relating to volatility and flammability.
FAQ
What is 3-heptanone and what are its key characteristics?
3-Heptanone is an aliphatic ketone with the chemical formula C7H14O. It is a colorless liquid known for its green, fruity aroma with ketonic and sweet, musty nuances. It is used primarily as a flavor and fragrance compound and is also known by synonyms such as butyl ethyl ketone and heptan-3-one.
Where does 3-heptanone naturally occur and how is it used?
3-Heptanone occurs naturally in various fruits like apricot, peach, and pear, as well as in coffee, spearmint oil, violet, and ginger lily. Its characteristic aroma contributes to the sensory profiles of these sources. It is applied industrially in flavor and fragrance formulations to impart fruity, green, and cheese-like notes, enhancing products such as baked goods, beverages, and dairy flavors.
What regulatory standards and safety measures apply to 3-heptanone?
3-Heptanone is recognized by FEMA (US) and IFRA (Global) with established guidelines for safe use in flavors and fragrances. Toxicological evaluations indicate it is harmful if inhaled or in contact with eyes and flammable. Usage levels are typically limited to a few percent in fragrance concentrates. Safety data sheets recommend precautions like avoiding inhalation and eye contact, and proper protective equipment. It is listed as Generally Recognized as Safe (GRAS) by expert panels for specified concentrations in food.
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
| heptan-3-one | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 106-35-4 |
| Pubchem (cid): | 7802 |
| Pubchem (sid): | 134971636 |
| Pherobase: | View |
| Publications by US Patents | |
| 3,952,024 - Furfurylthioacetone | |
| Certain 2,5-dimethyl-3-thiopyrazines | |
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 |
| HMDB (The Human Metabolome Database): | HMDB31482 |
| FooDB: | FDB008058 |
| Export Tariff Code: | 2914.19.0000 |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
| Wikipedia: | View |
General Material Information
| Preferred name | 3-heptanone |
| Trivial Name | 3-Heptanone |
| Short Description | ethyl butyl ketone |
| Formula | C7 H14 O |
| CAS Number | 106-35-4 |
| FEMA Number | 2545 |
| Flavis Number | 7.003 |
| ECHA Number | 203-388-1 |
| FDA UNII | 10GA6SR3AT |
| Nikkaji Number | J35.922J |
| Beilstein Number | 0506161 |
| MDL | MFCD00009483 |
| COE Number | 137 |
| xLogP3-AA | 1.80 (est) |
| NMR Predictor | External link |
| JECFA Food Flavoring | 285 3-heptanone |
| FDA Patent | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm | 106-35-4 ; 3-HEPTANONE |
| Synonyms |
|
Suppliers
PhysChem Properties
| Material listed in food chemical codex | Yes |
| Molecular weight | 114.1877822876 |
| Boiling Point | 146 to 148°C @ 760 mm Hg |
| Acid Value | 2 max KOH/g |
| Vapor Pressure | 4.215 mmHg @ 25 °C |
| Vapor Density | 3.93 |
| Flash Point TCC Value | 41.11 °C TCC |
| logP (o/w) | 1.996 est |
| Solubility | |
| alcohol | Yes |
| water, 4300 mg/L @ 20 °C (exp) | Yes |
| water | No |
Organoleptic Properties
| Odor Type: Green | |
| green, fatty, fruity, ketonic, sweet, musty, cheesy | |
| Odor strength | high , recommend smelling in a 1.00 % solution or less |
| Substantivity | > 1 hour(s) at 100.00 % |
| General comment | At 1.00 % in dipropylene glycol. powerful green fatty fruity |
| Mosciano, Gerard P&F 17, No. 3, 57, (1992) | Fruity ketonic, sweet with a musty cheese-like note |
| Flavor Type: Ketonic | |
| fruity, ketonic, cheesy, creamy | |
| General comment | Fruity |
| Mosciano, Gerard P&F 17, No. 3, 57, (1992) | At 50.00 ppm. Ketonic, with a cheese-like creamy character |
| Used in melon, nut, and banana flavors. | Fruity |
Occurrences
| (data available) |
Potential Uses
| Applications | |
| Odor purposes | Apple , Banana , Fungus , Green , Melon |
| Flavoring purposes | Cheese blue cheese , Cheese parmesan cheese , Cheese romano cheese , Nut |
| Cosmetic purposes | Perfuming agents |
Safety Information
Safety information
| Preferred SDS: View | |
| European information : | |
| Most important hazard(s): | |
| Xn - Harmful. | |
| R 10 - Flammable. R 20 - Harmful by inhalation. R 36 - Irritating to eyes. S 02 - Keep out of the reach of children. S 16 - Keep away from sources of ignition - No Smoking. S 23 - Do not breath vapour. 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) | |
| None found. | |
| GHS Label elements, including precautionary statements | |
| Pictogram | |
| Hazard statement(s) | |
| None found. | |
| Precautionary statement(s) | |
| None found. | |
| Human Experience: | |
| 4 % solution: no irritation or sensitization. | |
| Oral/Parenteral Toxicity: | |
| oral-rat LD50 2760 mg/kg (Smyth et al., 1949) oral-rat LD50 2760 mg/kg Journal of Industrial Hygiene and Toxicology. Vol. 31, Pg. 60, 1949. | |
| Dermal Toxicity: | |
| skin-rabbit LD50 > 20 ml/kg Union Carbide Data Sheet. Vol. 3/12/1969 | |
| Inhalation Toxicity: | |
| inhalation-rat LCLo 2000 ppm/4H Journal of Industrial Hygiene and Toxicology. Vol. 31, Pg. 343, 1949. | |
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-heptanone usage levels up to: | |||
| 4.0000 % in the fragrance concentrate. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 3.30 (μg/capita/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: 3 | |||
| Click here to view publication 3 | |||
| average usual ppm | average maximum ppm | ||
| baked goods: | 0.25000 | 130.00000 | |
| beverages(nonalcoholic): | 0.13000 | 2.00000 | |
| beverages(alcoholic): | - | - | |
| breakfast cereal: | - | - | |
| cheese: | - | - | |
| chewing gum: | - | - | |
| condiments / relishes: | - | - | |
| confectionery froastings: | - | - | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | 0.25000 | 170.00000 | |
| fruit ices: | 0.25000 | 170.00000 | |
| gelatins / puddings: | - | - | |
| granulated sugar: | - | - | |
| gravies: | - | - | |
| hard candy: | - | 67.00000 | |
| 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
| 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): |
| Opinion of the Scientific Panel on food additives, flavourings, processing aids and materials in contact with food (AFC) related to Flavouring Group Evaluation 7 (FGE.07): Saturated and unsaturated aliphatic secondary alcohols, ketones and esters of secondary alcohols and saturated linear or branched-chain carboxylic acids from chemical group 5 View page or View pdf |
| Flavouring Group Evaluation 7, Revision 1 (FGE.07Rev1): Saturated and unsaturated aliphatic secondary alcohols, ketones and esters of secondary alcohols and saturated linear or branched-chain carboxylic acids from chemical group 5 (Commission Regulation (EC) No 1565/2000 of 18 July 2000) - Scientific opinion of the Panel on Food Additives, Flavourings, Processing Aids and Materials in contact with Food (AFC) on a request from the Commission View page or View pdf |
| Flavouring Group Evaluation 7, Revision 2 (FGE.07Rev2) : Saturated and unsaturated aliphatic secondary alcohols, ketones and esters of secondary alcohols and saturated linear or branched-chain carboxylic acids from chemical group 5 View page or View pdf |
| EPI System: View |
| NIOSH International Chemical Safety Cards:search |
| NIOSH Pocket Guide:search |
| AIDS Citations:Search |
| Cancer Citations:Search |
| Toxicology Citations:Search |
| EPA Substance Registry Services (TSCA):106-35-4 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :7802 |
| National Institute of Allergy and Infectious Diseases:Data |
| WISER:UN 1224 |
| WGK Germany:1 |
| heptan-3-one |
| Chemidplus:0000106354 |
| EPA/NOAA CAMEO:hazardous materials |
| RTECS:106-35-4 |