3-methyl hexanoic acid
hexanoic acid, 3-methyl-
Identification
| Name | 3-methyl hexanoic acid |
| IUPAC | 3-methylhexanoic acid |
| CAS Number | 3780-58-3 |
| FDA UNII | E4GWJ09TGV |
| Molecular Formula | C7 H14 O2 |
| Molecular Weight | 130.18698000 |
| Nikkaji Number | J362.527C |
| Beilstein | 1721252 |
Regulatory
| DG SANTE Food Flavourings | 08.096 3-methylhexanoic acid |
Physical Properties
| Appearance | colorless to pale yellow clear liquid (est) |
| Assay | 95.00 to 100.00 |
| Food Chemicals Codex Listed | No |
| Specific Gravity | 0.91600 to 0.92200 @ 25.00 °C. |
| Pounds per Gallon - (est). | 7.622 to 7.672 |
| Refractive Index | 1.41900 to 1.42500 @ 20.00 °C. |
| Boiling Point | 210.00 to 212.00 °C. @ 760.00 mm Hg |
| Vapor Pressure | 0.058000 mmHg @ 25.00 °C. (est) |
| Flash Point | 217.00 °F. TCC ( 102.78 °C. ) |
| logP (o/w) | 2.070 (est) |
| Soluble in | alcohol |
| Insoluble in | water |
No sensory data available
Safety Information
| Oral/Parenteral Toxicity | intraperitoneal-mouse LD > 400 mg/kg |
| Dermal Toxicity | Not determined |
| Inhalation Toxicity | Not determined |
GHS Classification
['GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)', 'GHS Label elements, including precautionary statements']
Safety in Use
| Category | flavoring agents |
| Recommendation for 3-methyl hexanoic acid usage levels up to | not for fragrance use. |
| Maximised Survey-derived Daily Intakes (MSDI-EU) | 0.24 (μg/capita/day) |
| Modified Theoretical Added Maximum Daily Intake (mTAMDI) | 2200 (μg/person/day) |
| Threshold of Concern | 1800 (μg/person/day) |
| Structure Class | I |
| Dairy products, excluding products of category 02.0 (01.0) | 3.00000 |
| Fats and oils, and fat emulsions (type water-in-oil) (02.0) | 2.00000 |
| Edible ices, including sherbet and sorbet (03.0) | 3.00000 |
| Processed fruit (04.1) | 2.00000 |
| Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2) | - |
| Confectionery (05.0) | 10.00000 |
| Chewing gum (05.3) | - |
| Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0) | 5.00000 |
| Bakery wares (07.0) | 10.00000 |
| Meat and meat products, including poultry and game (08.0) | 2.00000 |
| Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0) | 2.00000 |
| Eggs and egg products (10.0) | - |
| Sweeteners, including honey (11.0) | - |
| Salts, spices, soups, sauces, salads, protein products, etc. (12.0) | 5.00000 |
| Foodstuffs intended for particular nutritional uses (13.0) | 10.00000 |
| Non-alcoholic ("soft") beverages, excl. dairy products (14.1) | - |
| Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2) | 10.00000 |
| Ready-to-eat savouries (15.0) | 15.00000 |
| Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0) | 5.00000 |
BOC Sciences
Best of Chemicals Supplier
Quality supplier of research chemicals and biochemicals including inhibitors, building blocks, GMP Products, impurities and metabolites, APIs for Veterinary, Natural Compounds, ADCs, Stem Cell Molecul...
Chemical sources Association Inc
Exchange of knowledge
Need This Item for Flavor? You can contact the Chemical Sources Association.
Potential Uses
Natural Occurrence
Synonyms
hexanoic acid, 3-methyl-
3-
methyl caproic acid
3-
methylcaproic acid
3-
methylhexanoic acid
3-
methylhexylic acid
PubMed:
Gender-specific differences between the concentrations of nonvolatile (R)/(S)-3-methyl-3-sulfanylhexan-1-Ol and (R)/(S)-3-hydroxy-3-methyl-hexanoic acid odor precursors in axillary secretions.
PubMed:
A broad diversity of volatile carboxylic acids, released by a bacterial aminoacylase from axilla secretions, as candidate molecules for the determination of human-body odor type.
PubMed:
Identification of new odoriferous compounds in human axillary sweat.
PubMed:
Finding of an isoleucine derivative of a recombinant protein for pharmaceutical use.
PubMed:
A specific bacterial aminoacylase cleaves odorant precursors secreted in the human axilla.
PubMed:
Existence of beta-methylnorleucine in recombinant hirudin produced by Escherichia coli.
PubMed:
Mechanisms of microenvironmental pH regulation in the cuticle of Ascaris suum.
PubMed:
beta-methylnorleucine, an antimetabolite produced by Serratia marcescens.