| 2D: |  |
|---|---|
| 3D: | |
| CAS Number: | 10032-15-2 |
| ECHA EC Number: | 233-106-2 |
| FDA UNII: | UI17LL5Q4P |
| CoE Number: | 4132 |
| Category: | flavor and fragrance agents |
| IUPAC Name: | hexyl 2-methyl butyrate |
| InChI : | InChI=1/C11H22O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h10H,4-9H2,1-3H3 |
| Std.InChI: | InChI=1S/C11H22O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h10H,4-9H2,1-3H3 |
| InChIKey : | YUECNVSODFDKOQ-UHFFFAOYAY |
| Std.InChIKey: | YUECNVSODFDKOQ-UHFFFAOYSA-N |
| SMILES : | CCCCCCOC(=O)C(C)CC |
| MDL: | MFCD00048880 |
| Molar Refractivity : | 54.74 ± 0.3 cm3 (est) |
| Parachor : | 491.9 ± 4.0 cm3 (est) |
| Index of Refraction : | 1.425 ± 0.02 (est) |
| Surface Tension : | 27.9 ± 3.0 dyne/cm (est) |
| Density : | 0.870 ± 0.06 g/cm3 (est) |
| Polarizability : | 21.70 ± 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: | 208 hexyl 2-methylbutanoate |
| DG SANTE Food Flavourings: | 09.507 hexyl 2-methylbutyrate |
| FEMA Number: | 3499 hexyl 2-methylbutanoate |
| FDA: | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm (SATF): | 10032-15-2 ; HEXYL 2-METHYLBUTYRATE |
| 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. | |
| Appearance: | colorless clear liquid (est) |
| Assay: | 95.00 to 100.00 |
| Food Chemicals Codex Listed: | Yes |
| Specific Gravity: | 0.85400 to 0.85900 @ 25.00 °C. |
| Pounds per Gallon - (est).: | 7.106 to 7.148 |
| Refractive Index: | 1.41600 to 1.42100 @ 20.00 °C. |
| Boiling Point: | 105.00 °C. @ 30.00 mm Hg |
| Boiling Point: | 203.00 to 204.00 °C. @ 760.00 mm Hg |
| Acid Value: | 2.00 max. KOH/g |
| Vapor Pressure: | 0.158000 mmHg @ 25.00 °C. (est) |
| Vapor Density: | 6.4 ( Air = 1 ) |
| Flash Point: | 183.00 °F. TCC ( 83.89 °C. ) |
| logP (o/w): | 4.196 (est) |
| Shelf Life: | 24.00 month(s) or longer if stored properly. |
| Storage: | store in cool, dry place in tightly sealed containers, protected from heat and light. |
| Soluble in: | |
| alcohol | |
| dipropylene glycol | |
| fixed oils | |
| water, very slightly | |
| water, 12.56 mg/L @ 25 °C (est) | |
| Insoluble in: | |
| water | |
| Similar Items:note | |
| isoamyl 2-methyl butyrate | |
| amyl 2-methyl butyrate | |
| benzyl 2-methyl butyrate | |
| bornyl 2-methyl butyrate | |
| butyl 2-methyl butyrate | |
| isobutyl 2-methyl butyrate | |
| citronellyl 2-methyl butyrate | |
| ethyl 2-hydroxy-2-methyl butyrate | |
| (±)-ethyl 3-acetoxy-2-methyl butyrate | |
| (±)-ethyl 3-hydroxy-2-methyl butyrate | |
| ethyl 2-methyl butyrate | |
| furfuryl 2-methyl butyrate | |
| geranyl 2-methyl butyrate | |
| heptyl 2-methyl butyrate | |
| (E)-2-hexen-1-yl 2-methyl butyrate | |
| (Z)-3-hexen-1-yl 2-methyl butyrate | |
| 3-hexen-1-yl 2-methyl butyrate | |
| methyl 3-acetoxy-2-methyl butyrate | |
| 2-methyl butyl 2-methyl butyrate | |
| methyl 2-methyl butyrate | |
| octyl 2-methyl butyrate | |
| propyl 2-methyl butyrate | |
| isopropyl 2-methyl butyrate | |
| propylene glycol di-2-methyl butyrate | |
| propylene glycol mono-2-methyl butyrate | |
| CosIng: | cosmetic data |
| Cosmetic Uses: | perfuming agents |
| Preferred SDS: View | |
| European information : | |
| Most important hazard(s): | |
| Xi N - Irritant, Dangerous for the environment. | |
| R 36/38 - Irritating to skin and eyes. R 51/53 - Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. S 02 - Keep out of the reach of children. 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 36 - Wear suitable protective clothing. S 61 - Avoid release to the environment. Refer to special instructions/safety data sheet. | |
| Hazards identification | |
| Classification of the substance or mixture | |
| GHS Classification in accordance with 29 CFR 1910 (OSHA HCS) | |
| Flammable liquids (Category 4), H227 Acute aquatic toxicity (Category 2), H401 Chronic aquatic toxicity (Category 2), H411 | |
| GHS Label elements, including precautionary statements | |
| Pictogram |  |
| Signal word | Warning |
| Hazard statement(s) | |
| H227 - Combustible liquid H401 - Toxic to aquatic life H411 - Toxic to aquatic life with long lasting effects | |
| Precautionary statement(s) | |
| P210 - Keep away from heat/sparks/open flames/hot surfaces. — No smoking. P273 - Avoid release to the environment. P280 - Wear protective gloves/protective clothing/eye protection/face protection. P370 + P378 - In case of fire: Use dry sand, dry chemical or alcohol-resistant foam for extinction. P391 - Collect spillage. Hazardous to the aquatic environment P403 + P235 - Store in a well-ventilated place. Keep cool. P501 - Dispose of contents/ container to an approved waste disposal plant. | |
| Human Experience: | |
| 10 % solution: no irritation or sensitization. | |
| Oral/Parenteral Toxicity: | |
| oral-rat LD50 > 5000 mg/kg (Moreno,1977b) oral-rat LD50 > 5000 mg/kg Food and Chemical Toxicology. Vol. 20, Pg. 721, 1982. | |
| Dermal Toxicity: | |
| skin-rabbit LD50 > 5000 mg/kg Food and Chemical Toxicology. Vol. 20, Pg. 721, 1982. | |
| Inhalation Toxicity: | |
| Not determined | |
| 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 hexyl 2-methyl butyrate usage levels up to: | |||
| 10.0000 % in the fragrance concentrate. | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 4.10 (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: 10 | |||
| Click here to view publication 10 | |||
| average usual ppm | average maximum ppm | ||
| baked goods: | - | 51.60000 | |
| beverages(nonalcoholic): | - | 18.70000 | |
| beverages(alcoholic): | - | 7.00000 | |
| breakfast cereal: | - | - | |
| cheese: | - | - | |
| chewing gum: | - | 0.34000 | |
| condiments / relishes: | - | - | |
| confectionery froastings: | - | 36.70000 | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | - | 21.80000 | |
| fruit ices: | - | 21.80000 | |
| gelatins / puddings: | - | 31.30000 | |
| granulated sugar: | - | - | |
| gravies: | - | - | |
| hard candy: | - | - | |
| 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 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 |
| 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):10032-15-2 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :24838 |
| National Institute of Allergy and Infectious Diseases:Data |
| WISER:UN 3077 |
| WGK Germany:2 |
| hexyl 2-methylbutanoate |
| Chemidplus:0010032152 |
| RTECS:ET5675000 for cas# 10032-15-2 |
| hexyl 2-methylbutanoate | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 10032-15-2 |
| Pubchem (cid): | 24838 |
| Pubchem (sid): | 134990484 |
| Flavornet: | 10032-15-2 |
| 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 |
| CHEMBL: | View |
| HMDB (The Human Metabolome Database): | HMDB39215 |
| FooDB: | FDB018747 |
| Export Tariff Code: | 2915.60.0000 |
| Typical G.C. | |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
| FR | aldehydic |
| FR | apple |
| FR | apple blossom |
| FL | brandy apple brandy |
| FR | crabapple |
| FR | apple green apple |
| FR | apple red apple |
| FR | apricot |
| FR | ash mountain ash blossom |
| FR | banana |
| FR | blueberry |
| FR | boysenberry |
| FL | brandy |
| FR | cedar forest |
| FR | celery |
| FR | cherry black cherry |
| FR | citrus |
| FL | cloudberry bakeapple |
| FR | clover |
| FR | colonia |
| FR | crabapple blossom |
| FR | cucumber |
| dewy | |
| FR | dillenia |
| FR | eglantine |
| FR | elder berry |
| exotic | |
| fantasy blends | |
| FR | fern |
| FR | fig |
| FR | foliage |
| FR | forest |
| FR | frangipani plumeria |
| FR | fresh and clean |
| FR | gooseberry |
| FR | green |
| FR | green grass |
| FR | herbal |
| FR | hibiscus |
| FR | huckleberry |
| FL | jackfruit |
| FR | kiwi |
| FR | kiwi blossom |
| FR | kumquat |
| FR | lemon |
| FR | licorice |
| FR | lime |
| FR | linden flower |
| FR | loganberry |
| FR | lychee |
| FR | mango |
| FR | mango flower |
| FR | melon |
| FR | mint |
| natural | |
| FL | necterine |
| FR | ocean sea |
| FR | orange |
| FR | pansy |
| FR | papaya |
| FR | passion blossom |
| FR | passion fruit |
| FR | peach |
| FR | peach blossom |
| FR | pear |
| FR | pear blossom |
| FL | pear prickly pear |
| FR | pina colada |
| FR | pineapple |
| FR | plum |
| FR | plum blossom |
| FR | pomegranate |
| FR | quince |
| FR | reseda |
| FR | rhubarb |
| rose wild rose | |
| FR | scented stock |
| FR | stephanotis |
| FR | strawberry |
| FR | sweet grass |
| FL | tea |
| FL | tropical |
| FR | verbena |
| FR | violet |
| FR | wine |
| FR | wintergreen |
| apple fruit Search PMC Picture | |
| apple juice Search PMC Picture | |
| banana fruit Search Trop Picture | |
| brandy apple brandy Search PMC Picture | |
| cherry sweet cherry Search Trop Picture | |
| grape Search Trop Picture | |
| grape cherimoya grape Search PMC Picture | |
| heracleum paphlagonicum czeczott fruit oil turkey @ 3.20% Data GC Search Trop Picture | |
| lavandin oil abrialis @ 0.12% Data GC Search Trop Picture | |
| lavandin oil grosso @ 0.05% Data GC Search Trop Picture | |
| lavender oil spike spain @ 0.42% Data GC Search Trop Picture | |
| lemon verbena oil morocco @ 0.3% Data GC Search Trop Picture | |
| lettuce lamb's lettuce Search Trop Picture | |
| mint Search Trop Picture | |
| nectarine Search PMC Picture | |
| plum fruit Search Trop Picture | |
| quince fruit Search Trop Picture | |
| salvia atropatana bunge oil iran @ 1.90% Data GC Search Trop Picture | |
| spearmint oil scotch Search Trop Picture | |
| strawberry wild strawberry fruit Search Trop Picture | |
| thyme Search Picture | |
| wine white wine Search Picture |
| apple butyrate | |
| butanoic acid, 2-methyl-, hexyl ester | |
| butyrate hexyl-2-methyl | |
| butyric acid, 2-methyl-, hexyl ester | |
| hexyl 2 methyl butyrate | |
| hexyl 2-methyl butanoate | |
| hexyl 2-methylbutanoate | |
| hexyl 2-methylbutanoate natural | |
| hexyl 2-methylbutyrate | |
| hexyl 2-methylbutyrate pure | |
| nat. | hexyl isovalerate |
| hexyl-2-methyl butyrate | |
| hexyl-2-methyl butyrate natural | |
| hexyl-2-methylbutyrate | |
| hexyl-2-methylbutyrate FCC | |
| hexyl-2-methylbutyrate natural | |
| 2- | methyl butanoic acid hexyl ester |
| 2- | methyl butanoic acid N-hexyl ester |
| 2- | methyl butyric acid hexyl ester |
| 2- | methylbutanoic acid, n-hexyl ester |
