| 2D: |  |
|---|---|
| 3D: | |
| CAS Number: | 106-70-7 |
| ECHA EC Number: | 203-425-1 |
| FDA UNII: | 246364VPJS |
| CoE Number: | 319 |
| Category: | cosmetic, flavor and fragrance agents |
| IUPAC Name: | methyl hexanoate |
| InChI : | InChI=1/C7H14O2/c1-3-4-5-6-7(8)9-2/h3-6H2,1-2H3 |
| Std.InChI: | InChI=1S/C7H14O2/c1-3-4-5-6-7(8)9-2/h3-6H2,1-2H3 |
| InChIKey : | NUKZAGXMHTUAFE-UHFFFAOYAN |
| Std.InChIKey: | NUKZAGXMHTUAFE-UHFFFAOYSA-N |
| SMILES : | CCCCCC(=O)OC |
| MDL: | MFCD00009510 |
| Molar Refractivity : | 36.25 ± 0.3 cm3 (est) |
| Parachor : | 335.3 ± 4.0 cm3 (est) |
| Index of Refraction : | 1.406 ± 0.02 (est) |
| Surface Tension : | 26.6 ± 3.0 dyne/cm (est) |
| Density : | 0.882 ± 0.06 g/cm3 (est) |
| Polarizability : | 14.37 ± 0.5 10-24cm3 (est) |
| Fragrance Demo Formulas | |
| 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: | 1871 methyl hexanoate |
| DG SANTE Food Flavourings: | 09.069 methyl hexanoate |
| FEMA Number: | 2708 methyl hexanoate |
| FDA: | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm (SATF): | 106-70-7 ; METHYL HEXANOATE |
| FDA Regulation: | |
| FDA PART 172 -- FOOD ADDITIVES PERMITTED FOR DIRECT ADDITION TO FOOD FOR HUMAN CONSUMPTION Subpart F--Flavoring Agents and Related Substances Sec. 172.515 Synthetic flavoring substances and adjuvants. | |
| Preferred SDS: View | |
| European information : | |
| Most important hazard(s): | |
| Xi - Irritant | |
| R 10 - Flammable. R 36/37/38 - Irritating to eyes, respiratory system, and skin. S 02 - Keep out of the reach of children. S 16 - Keep away from sources of ignition - No Smoking. 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 > 5000 mg/kg Food and Chemical Toxicology. Vol. 20, Pg. 745, 1982. | |
| Dermal Toxicity: | |
| skin-guinea pig LD50 > 5000 mg/kg Food and Chemical Toxicology. Vol. 20, Pg. 745, 1982. | |
| Inhalation Toxicity: | |
| inhalation-mouse LC50 14000 mg/m3/2H "Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 82, 1982. | |
| Category: | |||
| cosmetic, 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 methyl hexanoate usage levels up to: | |||
| 4.0000 % 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: | - | 20.00000 | |
| beverages(nonalcoholic): | - | 4.10000 | |
| beverages(alcoholic): | - | - | |
| breakfast cereal: | - | - | |
| cheese: | - | - | |
| chewing gum: | - | - | |
| condiments / relishes: | - | - | |
| confectionery froastings: | - | - | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | - | 8.50000 | |
| fruit ices: | - | 8.50000 | |
| gelatins / puddings: | - | - | |
| granulated sugar: | - | - | |
| gravies: | - | - | |
| hard candy: | - | 5.30000 | |
| 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: | - | - | |
| European Food Safety Authority (EFSA) reference(s): |
| Flavouring Group Evaluation 2, Revision 1 (FGE.02) : Branched- and straight-chain aliphatic saturated primary alcohols and related esters of primary alcohols and straight-chain carboxylic acids and one straight-chain aldehyde from chemical groups 1 and 2 (Commission Regulation (EC) No 1565/2000 of 18 July 2000) - Opinion of the Scientific Panel on Food Additives, Flavourings, Processing Aids and Materials in contact with Food (AFC) View page or View pdf |
| Scientific Opinion on the safety and efficacy of straight-chain primary aliphatic alcohols/aldehydes/acids, acetals and esters with esters containing saturated alcohols and acetals containing saturated aldehydes (chemical group 1) when used as flavourings for all animal species View page or View pdf |
| EPI System: View |
| AIDS Citations:Search |
| Cancer Citations:Search |
| Toxicology Citations:Search |
| EPA Substance Registry Services (TSCA):106-70-7 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :7824 |
| National Institute of Allergy and Infectious Diseases:Data |
| WISER:UN 3272 |
| WGK Germany:1 |
| methyl hexanoate |
| Chemidplus:0000106707 |
| EPA/NOAA CAMEO:hazardous materials |
| RTECS:MO8401400 for cas# 106-70-7 |
| methyl hexanoate | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 106-70-7 |
| Pubchem (cid): | 7824 |
| Pubchem (sid): | 134971926 |
| Flavornet: | 106-70-7 |
| Pherobase: | View |
| (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 |
| Golm Metabolome Database: | Search |
| HMDB (The Human Metabolome Database): | HMDB35238 |
| FooDB: | FDB013896 |
| YMDB (Yeast Metabolome Database): | YMDB01333 |
| Export Tariff Code: | 2915.90.5050 |
| Typical G.C. | |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
| FR | apple |
| FL | brandy apple brandy |
| FL | beer |
| FR | blackberry |
| FL | cheese blue cheese |
| FL | cheese cheddar cheese |
| FL | cheese swiss cheese |
| FL | cloudberry bakeapple |
| FR | cranberry |
| FR | currant |
| emollients | |
| FR | grape |
| FR | hop |
| FR | huckleberry |
| FL | lamb |
| FL | lamb |
| FR | melon |
| FL | olive |
| FR | papaya |
| FR | passion fruit |
| FR | pineapple |
| FR | raspberry |
| skin conditioning | |
| FR | strawberry |
| apple plant Search Trop Picture | |
| beer Search PMC Picture | |
| bilberry fruit Search Trop Picture | |
| blackberry fruit Search PMC Picture | |
| brandy apple brandy Search PMC Picture | |
| cayenne fruit Search Trop Picture | |
| champaca absolute (michelia alba dc.) @ 1.03% Data GC Search Trop Picture | |
| champaca concrete @ 0.05% Data GC Search Trop Picture | |
| champaca concrete @ trace% Data GC Search Trop Picture | |
| cheese bleu cheese Search PMC Picture | |
| cheese cheddar cheese Search PMC Picture | |
| cheese swiss cheese Search PMC Picture | |
| cider Search PMC Picture | |
| cloudberry fruit Search Trop Picture | |
| cranberry fruit Search Trop Picture | |
| currant fruit Search Picture | |
| grape Search Trop Picture | |
| guava fruit Search Trop Picture | |
| guava fruit headspace reunion @ 0.20% Data GC Search Trop Picture | |
| guava fruit oil reunion @ 0.10% Data GC Search Trop Picture | |
| honey Search PMC Picture | |
| hop Search Trop Picture | |
| lamb Search PMC Picture | |
| malpighia glabra l. fruit oil @ 0.70% Data GC Search Trop Picture | |
| melon Search PMC Picture | |
| milk Search PMC Picture | |
| olive Search Trop Picture | |
| papaya fruit Search Trop Picture | |
| passion fruit Search Trop Picture | |
| pepper Search PMC Picture | |
| pineapple fruit Search Trop Picture | |
| plum fruit Search Trop Picture | |
| pteronia oil @ 0.30% Data GC Search Trop Picture | |
| raspberry red raspberry fruit Search Trop Picture | |
| soursop plant Search Trop Picture | |
| strawberry wild strawberry fruit Search Trop Picture | |
| sunflower flower Search Trop Picture | |
| tomato Search Trop Picture | |
| whiskey Search Picture | |
| wine Search Picture |
| caproic acid methyl ester | |
| hexanoic acid methyl ester | |
| hexanoic acid, methyl ester | |
| methyl caproate | |
| methyl caproate (hexanoate) | |
| methyl caproate natural | |
| methyl caproate synthetic | |
| methyl capronate | |
| methyl hexanoate | |
| nat. | methyl hexanoate |
| methyl hexanoate (methyl caproate) | |
| methyl hexanoate (natural) | |
| methyl hexanoate natural | |
| methyl hexoate | |
| methyl hexylate | |
| methyl N-hexanoate | |
| methyl-caproate (methyl-hexanoate) |
