| 2D: |  |
|---|---|
| 3D: | |
| CAS Number: | 19269-28-4 |
| FDA UNII: | XUF7U8UTGI |
| Category: | flavoring agents |
| IUPAC Name: | 3-methyl hexanal |
| InChI : | InChI=1/C7H14O/c1-3-4-7(2)5-6-8/h6-7H,3-5H2,1-2H3 |
| Std.InChI: | InChI=1S/C7H14O/c1-3-4-7(2)5-6-8/h6-7H,3-5H2,1-2H3 |
| InChIKey : | ZSJUABCTGCNBPF-UHFFFAOYAJ |
| Std.InChIKey: | ZSJUABCTGCNBPF-UHFFFAOYSA-N |
| SMILES : | CCCC(C)CC=O |
| MDL: | MFCD19622807 |
| Molar Refractivity : | 34.62 ± 0.3 cm3 (est) |
| Parachor : | 316.9 ± 4.0 cm3 (est) |
| Index of Refraction : | 1.403 ± 0.02 (est) |
| Surface Tension : | 24.9 ± 3.0 dyne/cm (est) |
| Density : | 0.805 ± 0.06 g/cm3 (est) |
| Polarizability : | 13.72 ± 0.5 10-24cm3 (est) |
| Google Scholar: | Search |
| Google Books: | Search |
| Google Scholar: with word "volatile" | Search |
| Google Scholar: with word "flavor" | Search |
| Google Scholar: with word "odor" | Search |
| Perfumer and Flavorist: | Search |
| Google Patents: | Search |
| US Patents: | Search |
| EU Patents: | Search |
| Pubchem Patents: | Search |
| PubMed: | Search |
| NCBI: | Search |
| JECFA Food Flavoring: | 2173 3-methylhexanal |
| DG SANTE Food Flavourings: | 05.219 3-methylhexanal |
| FEMA Number: | 4261 3-methylhexanal |
| FDA: | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm (SATF): | 19269-28-4 ; 3-METHYLHEXANAL |
| Appearance: | colorless to pale yellow clear liquid (est) |
| Assay: | 98.70 to 100.00 |
| Food Chemicals Codex Listed: | No |
| Specific Gravity: | 0.74500 to 0.81100 @ 25.00 °C. |
| Pounds per Gallon - (est).: | 6.199 to 6.748 |
| Refractive Index: | 1.40100 to 1.40500 @ 20.00 °C. |
| Boiling Point: | 143.00 to 144.00 °C. @ 760.00 mm Hg |
| Vapor Pressure: | 5.920000 mmHg @ 25.00 °C. (est) |
| Flash Point: | 91.00 °F. TCC ( 32.60 °C. ) (est) |
| logP (o/w): | 2.286 (est) |
| Soluble in: | |
| alcohol | |
| water, 1348 mg/L @ 25 °C (est) | |
| Insoluble in: | |
| water | |
| None found |
| BOC Sciences |
| For experimental / research use only. |
| 3-Methylhexanal 95% |
| Parchem |
| 3-methyl hexanal |
| Sigma-Aldrich |
| For experimental / research use only. |
| 3-Methylhexanal analytical standard |
| Chemical Sources Association |
| Need This Item for Flavor/Food?: You can contact the Chemical Sources Association |
| 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. | |
| Oral/Parenteral Toxicity: | |
| Not determined | |
| Dermal Toxicity: | |
| Not determined | |
| Inhalation Toxicity: | |
| Not determined | |
| Category: | |||
| flavoring agents | |||
| Recommendation for 3-methyl hexanal usage levels up to: | |||
| not for fragrance use. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 0.12 (μg/capita/day) | ||
| Modified Theoretical Added Maximum Daily Intake (mTAMDI): | N/A (μg/person/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: 23 | |||
| Click here to view publication 23 | |||
| average usual ppm | average maximum ppm | ||
| baked goods: | - | - | |
| beverages(nonalcoholic): | 0.50000 | 0.50000 | |
| beverages(alcoholic): | 0.50000 | 0.50000 | |
| breakfast cereal: | 0.50000 | 0.50000 | |
| cheese: | - | - | |
| chewing gum: | 0.50000 | 0.50000 | |
| condiments / relishes: | - | - | |
| confectionery froastings: | 0.50000 | 0.50000 | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | 0.50000 | 0.50000 | |
| fruit ices: | 0.50000 | 0.50000 | |
| gelatins / puddings: | 0.50000 | 0.50000 | |
| granulated sugar: | - | - | |
| gravies: | - | - | |
| hard candy: | 0.50000 | 0.50000 | |
| imitation dairy: | 0.50000 | 0.50000 | |
| instant coffee / tea: | - | - | |
| jams / jellies: | - | - | |
| meat products: | - | - | |
| milk products: | 0.50000 | 0.50000 | |
| nut products: | - | - | |
| other grains: | - | - | |
| poultry: | - | - | |
| processed fruits: | 0.50000 | 0.50000 | |
| processed vegetables: | - | - | |
| reconstituted vegetables: | - | - | |
| seasonings / flavors: | 0.50000 | 0.50000 | |
| snack foods: | 0.50000 | 0.50000 | |
| soft candy: | - | - | |
| soups: | - | - | |
| sugar substitutes: | - | - | |
| sweet sauces: | 0.50000 | 0.50000 | |
| 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 1, Revision 1 (FGE.01Rev 1): Branched-chain aliphatic saturated aldehydes, carboxylic acids and related esters of primary alcohols and branched-chain carboxylic acids from chemical groups 1 and 2 (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 01 Rev2 (FGE.01 Rev2): Branched-chain aliphatic saturated aldehydes, carboxylic acids and related esters of primary alcohols and branched-chain carboxylic acids from chemical groups 1 and 2 View page or View pdf |
| EPI System: View |
| AIDS Citations:Search |
| Cancer Citations:Search |
| Toxicology Citations:Search |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :140511 |
| National Institute of Allergy and Infectious Diseases:Data |
| WGK Germany:3 |
| 3-methylhexanal |
| Chemidplus:0019269284 |
| 3-methylhexanal | |
| NIST Chemistry WebBook: | Search Inchi |
| Pubchem (cid): | 140511 |
| Pubchem (sid): | 135096003 |
| (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): | HMDB32405 |
| FooDB: | FDB009840 |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
| None Found |
| None Found |
| hexanal, 3-methyl- | |
| 3- | methylhexanal |
| None found yet. Try the PubMed Search. |
