503-74-2
Isovaleric acid
CAS: 503-74-2
Molecular Formula: C5H10O2
503-74-2 - Names and Identifiers
| Name | Isovaleric acid |
| Synonyms | Isovaleric acid iso-Valeric acid 3-methylbutyrate 3-methylbutanoate AKOS BBS-00003796 Isopentanoic acid 3-methyl-butyricaci RARECHEM AL BO 0154 3-Methylbuttersαure 3-Methylbutyric acid 3-METHYLBUTYRIC ACID 3-METHYLBUTANOIC ACID 3-Methylbutanoic acid 3-Methyl-n-butyricacid Natural Isovaleric Acid Natural 3-methylbutyric acid |
| CAS | 503-74-2 |
| EINECS | 207-975-3 |
| InChI | InChI=1/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)/p-1 |
503-74-2 - Physico-chemical Properties
| Molecular Formula | C5H10O2 |
| Molar Mass | 102.13 |
| Density | 0.925 g/mL at 20 °C (lit.) |
| Melting Point | -29 °C (lit.) |
| Boling Point | 175-177 °C (lit.) |
| Flash Point | 159°F |
| JECFA Number | 259 |
| Water Solubility | 25 g/L (20 ºC) |
| Solubility | Soluble in 24 parts of water, soluble in ethanol; ether and chloroform. |
| Vapor Presure | 0.38 mm Hg ( 20 °C) |
| Appearance | Transparent liquid |
| Specific Gravity | 0.928 (20/20℃) |
| Color | Clear colorless to slightly yellow |
| Merck | 14,5231 |
| BRN | 1098522 |
| pKa | 4.77(at 25℃) |
| PH | 3.92(1 mM solution);3.4(10 mM solution);2.89(100 mM solution); |
| Storage Condition | Store below +30°C. |
| Explosive Limit | 1.5-6.8%(V) |
| Refractive Index | n20/D 1.403(lit.) |
| MDL | MFCD00002726 |
| Physical and Chemical Properties | Character: colorless transparent liquid with unpleasant odor. melting point -29.3 ℃ boiling point 176.7 ℃ relative density 0.9286 refractive index 1.4033 BR> solubility: soluble in water. Miscible with ethanol and ether. |
| Use | For the preparation of spices |
503-74-2 - Risk and Safety
| Risk Codes | R34 - Causes burns R24 - Toxic in contact with skin R22 - Harmful if swallowed |
| Safety Description | S26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S36/37/39 - Wear suitable protective clothing, gloves and eye/face protection. S45 - In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.) S38 - In case of insufficient ventilation, wear suitable respiratory equipment. S28A - |
| UN IDs | UN 3265 8/PG 2 |
| WGK Germany | 1 |
| RTECS | NY1400000 |
| FLUKA BRAND F CODES | 13 |
| TSCA | Yes |
| HS Code | 2915 60 90 |
| Hazard Class | 6.1 |
| Packing Group | III |
| Toxicity | LD50 i.v. in mice: 1120±30 mg/kg (Or, Wretlind) |
503-74-2 - Upstream Downstream Industry
| Raw Materials | 3-Methyl-1-butanol |
| Downstream Products | ethyl isovalerate Bromisoval |
503-74-2 - Reference
| Reference Show more | 1. Wang Xi-min, Liang Jian-dong, Li Hui, et al. Effect of Huanglian Jiedu decoction on fatty acid metabolism in feces of SD rats [J]. Guangdong Medical Journal, 2019, 040(007):918-921. 2. [IF = 4.952] Yuxin Cheng et al."Fermented blueberry pomace with antioxidant properties improved fecal microbiota community structure and short chain fatty acids production in an in vitro mode." Lwt Food Sci Technol. 2020 May;125:109260 3. [IF = 7.514] Xuefeng Chen et al."Quantitative analyses for several nutrients and volatile components during fermentation of soybean by Bacillus subtilis natto."Food Chem. 2021 Dec;:131725 4. [IF=2.63] Wan Mei-Yu et al."Comparative Study on Medicinal Natures (qi) of Black Ginseng, Red Ginseng, and Ginseng Leaves Based on Typical Deficiency-Heat Syndrome Rat Model."Evidence-based Complementary and Alternative Medicine. 2022;2022:5194987 |
503-74-2 - Nature
Open Data Verified Data
A colorless transparent liquid with an unpleasant odor. Melting Point -29.3 °c. Boiling point 176.7 °c. The relative density was 0.9286. Refractive index 4033. Soluble in water. Miscible with ethanol and ether.
Last Update：2024-01-02 23:10:35
503-74-2 - Preparation Method
Open Data Verified Data
isovaleraldehyde is catalytically oxidized to form isovaleric acid.
Last Update：2022-01-01 10:30:58
503-74-2 - Use
Open Data Verified Data
for the synthesis of isovalerate products, used as raw materials for perfumes.
Last Update：2022-01-01 10:30:58
503-74-2 - Safety
Open Data Verified Data
- rat oral LD50 2000mg/kg. Rabbit skin LD50 310mg/kg. See n-valeric acid for its Protection Measure.
- packaged in stainless steel or plastic barrels. lOokg or 200kg net weight. According to the general provisions of the storage and transportation of chemicals.
Last Update：2022-01-01 10:30:59
503-74-2 - Reference Information
| FEMA | 3102 | ISOVALERIC ACID |
| LogP | 1.7 at 25℃ |
| NIST chemical information | Information provided by: webbook.nist.gov (external link) |
| EPA chemical information | Information provided by: ofmpub.epa.gov (external link) |
| Introduction | Isovaleric acid is also called 3-methylbutyric acid. Natural products are found in essential oils such as valerian oil, vanilla oil, wine oil, bay leaf oil and spoil, as well as lemon leaves and tobacco. There is an unpleasant smell of rancidity, and a smell of sweat. Colorless viscous liquid. Soluble in water (1/24), ethanol, ether, chloroform. Mice were injected with LD501150mg/kg transcutaneously. Isovaleric acid is an important raw material for the production of flavor isovalerate, which exists in valerian oil and wine oil. |
| content analysis | determined by the content analysis method described in "butyric acid (03454). The sample quantity is 1.5g. In the calculation, 0.5 mol/L sodium hydroxide solution per ml is equivalent to 51.7 mg of isovaleric acid. |
| toxicity | GRAS(FEMA). LD502000 mg/kg (rat, oral). |
| usage limit | FEMA(mg/kg): soft drink 1.2; Cold drink 14; Candy 12; Baked food 5.5; Cheese 2.4. Moderate limit (FDA § 172.515,2000). |
| use | used to prepare spices GB 2760-1996 specified as allowed edible spices. Mainly used to prepare cheese and cream flavors, and also used in trace amounts of fruit flavors. Used to produce the sedative hypnotic bromoisovaleryl urea. But it is more used to produce spices (accounting for 80% of the total boiling amount in Japan). Isovalerates used as spices are mainly isovalerate, propyl isovalerate, isovalerate, isovalerate geranyl ester, benzyl isovalerate and cinnamyl isovalerate. Lower isovaleric acid esters are used as edible spices, and higher isovaleric acid esters are used in cosmetics. Isovaleric acid is naturally stored in valerian oil, vanilla oil, wine oil, bay leaf oil, spearmint oil, etc. China's GB2760-86 regulations are allowed to use edible spices. Mainly used to prepare cheese and cream flavors, and also used in trace amounts of fruit flavors. Raw materials for the production of perfumes, fragrances, plasticizers and lubricant esters. Cosmetic spices, food spices, organic synthesis. |
| production method | obtained by oxidation of isoamyl alcohol or isovaleraldehyde. Add potassium permanganate, sodium carbonate and isoamyl alcohol to water, stir and raise the temperature to 50-70 ℃, react for 3 hours, filter, and wash the manganese mud with hot water. Merge filtrate, wash, concentrate. Cold to 40 ℃, slowly add sulfuric acid to pH = 2-3, stand still, separate the oil layer, fractionate, collect the fraction at 173-176 ℃ to obtain isovaleric acid with 48% yield. Isovaleraldehyde uses manganese acetate as a catalyst, is oxidized by air at 30-40 ℃, the resulting product is distilled, and the finished product is obtained by collecting the fraction at 173-178 ℃, with a purity of more than 95%. It is oxidized by isoamyl alcohol or isovaleraldehyde. It is obtained by direct fractionation of valerian. |
| category | flammable liquid |
| toxicity classification | poisoning |
| acute toxicity | oral-rat LD50: 2000 mg/kg |
| stimulation data | skin-rabbit 500 mg/24 hours moderate; Eye-rabbit 940 micrograms severe |
| flammability hazard characteristics | combustible in case of open flame, high temperature and strong oxidant; Combustion emission stimulates smoke |
| storage and transportation characteristics | complete packaging, light loading and unloading; warehouse ventilation, away from open flames, high temperature, separate storage from oxidant |
| fire extinguishing agent | foam, dry powder, carbon dioxide, sand |
| auto-ignition temperature | 824 °F |
| toxic substance data | information provided by: pubchem.ncbi.nlm.nih.gov (external link) |
Last Update：2024-04-09 02:00:09
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Raw Materials for 503-74-2
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