| 2D: |  |
|---|---|
| 3D: | |
| CAS Number: | 1561-11-1 |
| ECHA EC Number: | 216-336-8 |
| FDA UNII: | E1R4C4A1NO |
| Category: | flavor and fragrance agents |
| IUPAC Name: | 4-methyl hexanoic acid |
| InChI : | InChI=1/C7H14O2/c1-3-6(2)4-5-7(8)9/h6H,3-5H2,1-2H3,(H,8,9)/f/h8H |
| Std.InChI: | InChI=1S/C7H14O2/c1-3-6(2)4-5-7(8)9/h6H,3-5H2,1-2H3,(H,8,9)/f/h8H |
| InChIKey : | DIVCBWJKVSFZKJ-UHFFFAOYAJ |
| Std.InChIKey: | DIVCBWJKVSFZKJ-UHFFFAOYSA-N |
| SMILES : | CCC(C)CCC(=O)O |
| MDL: | MFCD00870848 |
| Molar Refractivity : | 36.00 ± 0.3 cm3 (est) |
| Parachor : | 329.8 ± 4.0 cm3 (est) |
| Index of Refraction : | 1.431 ± 0.02 (est) |
| Surface Tension : | 31.6 ± 3.0 dyne/cm (est) |
| Density : | 0.935 ± 0.06 g/cm3 (est) |
| Polarizability : | 14.27 ± 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 |
| DG SANTE Food Flavourings: | 08.097 4-methylhexanoic acid |
| Appearance: | colorless to pale yellow clear liquid (est) |
| Assay: | 95.00 to 100.00 |
| Food Chemicals Codex Listed: | No |
| Specific Gravity: | 0.91700 to 0.92300 @ 25.00 °C. |
| Pounds per Gallon - (est).: | 7.630 to 7.680 |
| Refractive Index: | 1.41800 to 1.42400 @ 20.00 °C. |
| Boiling Point: | 216.00 to 218.00 °C. @ 760.00 mm Hg |
| Boiling Point: | 109.00 to 112.00 °C. @ 15.00 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 | |
| water, slightly | |
| water, 1776 mg/L @ 25 °C (est) | |
| Insoluble in: | |
| water | |
| None found |
| BOC Sciences |
| For experimental / research use only. |
| 4-Methylhexanoic Acid |
| Santa Cruz Biotechnology |
| For experimental / research use only. |
| 4-Methylhexanoic Acid 97% |
| Sigma-Aldrich: Aldrich |
| For experimental / research use only. |
| 4-Methylhexanoic acid 97% |
| Preferred SDS: View | |
| European information : | |
| Most important hazard(s): | |
| C - Corrosive. | |
| R 34 - Causes burns. 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 36/37/39 - Wear suitable clothing, gloves and eye/face protection. S 45 - In case of accident or if you feel unwell seek medical advice immediately. | |
| 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: | |||
| 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 | |||
| Maximised Survey-derived Daily Intakes (MSDI-EU): | 0.73 (μg/capita/day) | ||
| Modified Theoretical Added Maximum Daily Intake (mTAMDI): | 1900 (μg/person/day) | ||
| Threshold of Concern: | 1800 (μg/person/day) | ||
| Structure Class: | I | ||
| Food categories according to Commission Regulation EC No. 1565/2000 (EC, 2000) in FGE.06 (EFSA, 2002a). According to the Industry the "normal" use is defined as the average of reported usages and "maximum use" is defined as the 95th percentile of reported usages (EFSA, 2002i). | |||
| Note: mg/kg = 0.001/1000 = 0.000001 = 1/1000000 = ppm. | |||
| average usage mg/kg | maximum usage mg/kg | ||
| Dairy products, excluding products of category 02.0 (01.0): | 3.00000 | 15.00000 | |
| Fats and oils, and fat emulsions (type water-in-oil) (02.0): | 2.00000 | 10.00000 | |
| Edible ices, including sherbet and sorbet (03.0): | 3.00000 | 15.00000 | |
| Processed fruit (04.1): | 2.00000 | 10.00000 | |
| Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): | - | - | |
| Confectionery (05.0): | 4.00000 | 20.00000 | |
| Chewing gum (05.3): | - | - | |
| Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): | 5.00000 | 25.00000 | |
| Bakery wares (07.0): | 5.00000 | 25.00000 | |
| Meat and meat products, including poultry and game (08.0): | 2.00000 | 10.00000 | |
| Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0): | 2.00000 | 10.00000 | |
| Eggs and egg products (10.0): | - | - | |
| Sweeteners, including honey (11.0): | - | - | |
| Salts, spices, soups, sauces, salads, protein products, etc. (12.0): | 5.00000 | 25.00000 | |
| Foodstuffs intended for particular nutritional uses (13.0): | 10.00000 | 50.00000 | |
| Non-alcoholic ("soft") beverages, excl. dairy products (14.1): | - | - | |
| Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): | 4.00000 | 20.00000 | |
| Ready-to-eat savouries (15.0): | 15.00000 | 75.00000 | |
| Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0): | 5.00000 | 25.00000 | |
| 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 Substance Registry Services (TSCA):1561-11-1 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :15271 |
| National Institute of Allergy and Infectious Diseases:Data |
| WISER:UN 3265 |
| WGK Germany:2 |
| 4-methylhexanoic acid |
| Chemidplus:0001561111 |
| Leffingwell: | Chirality or Article |
| 4-methylhexanoic acid | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 1561-11-1 |
| Pubchem (cid): | 15271 |
| Pubchem (sid): | 134980696 |
| 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 |
| CHEMBL: | View |
| HMDB (The Human Metabolome Database): | Search |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
| None Found |
| None Found |
| hexanoic acid, 4-methyl- | |
| hexanoic acid, 4-methyl-, (±)- | |
| 4- | methyl-hexanoic acid |
| 4- | methylhexanoic acid |
| 4- | methylhexanoicacid |
| None found yet. Try the PubMed Search. |
