N-CAPROIC ACID
Hexanoic acid
CAS: 142-62-1
Molecular Formula: C6H12O2
N-CAPROIC ACID - Names and Identifiers
| Name | Hexanoic acid |
| Synonyms | hexanoate Caproic acid Hexanoic acid N-CAPROIC ACID n-Caproic acid N-CAPRONIC ACID N-HEXANOIC ACID PENTYLFORMIC ACID RARECHEM AL BO 0183 Natural Hexanoic Acid PENTANE-1-CARBOXYLIC ACID N-caproic acid sigma grade CAPROIC ACID (HEXANOIC ACID) Hexanoic Acid (n-Caproic Acid, C6) |
| CAS | 142-62-1 |
| EINECS | 205-550-7 |
| InChI | InChI=1/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)/p-1 |
| InChIKey | FUZZWVXGSFPDMH-UHFFFAOYSA-N |
N-CAPROIC ACID - Physico-chemical Properties
| Molecular Formula | C6H12O2 |
| Molar Mass | 116.16 |
| Density | 0.927 g/mL at 25 °C (lit.) |
| Melting Point | -4 °C (lit.) |
| Boling Point | 202-203 °C (lit.) |
| Flash Point | 220°F |
| JECFA Number | 93 |
| Water Solubility | 1.1 g/100 mL (20 ºC) |
| Solubility | water: slightly soluble1.082g/100g(lit.) |
| Vapor Presure | 0.18 mm Hg ( 20 °C) |
| Vapor Density | 4 (vs air) |
| Appearance | Liquid |
| Specific Gravity | 0.929 (20/4℃) |
| Color | Clear colorless to light yellow |
| Merck | 14,1759 |
| BRN | 773837 |
| pKa | 4.85(at 25℃) |
| PH | 3.95(1 mM solution);3.43(10 mM solution);2.93(100 mM solution); |
| Storage Condition | Store below +30°C. |
| Stability | Stable. Incompatible with bases, reducing agents and oxidizing agents. Flammable. |
| Refractive Index | n20/D 1.4161(lit.) |
| Physical and Chemical Properties | Characteristics of colorless or light yellow oily liquid, sweat odor. melting point -3.4 ℃ boiling point 205 ℃ relative density 0.9274 refractive index 1.4170 solubility insoluble in water, soluble in ethanol and ether. |
| Use | Mainly used for the preparation of hexanoate as a flavor |
N-CAPROIC ACID - Risk and Safety
| Risk Codes | R34 - Causes burns R21 - Harmful in contact with skin R20/21/22 - Harmful by inhalation, in contact with skin and 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.) S25 - Avoid contact with eyes. |
| UN IDs | UN 2829 8/PG 3 |
| WGK Germany | 1 |
| RTECS | MO5250000 |
| FLUKA BRAND F CODES | 13 |
| TSCA | Yes |
| HS Code | 29159000 |
| Hazard Note | Irritant |
| Hazard Class | 8 |
| Packing Group | III |
| Toxicity | LD50 orally in rats: 3.0 g/kg (Smyth, Carpenter) |
N-CAPROIC ACID - Upstream Downstream Industry
| Raw Materials | Nitric acid 2-Octanol 2-Octanol |
| Downstream Products | ethyl caproate |
N-CAPROIC ACID - Nature
Open Data Verified Data
colorless or light yellow transparent liquid with coconut oil odor. Soluble in ethanol, ether and other organic solvents, insoluble in water.
Last Update：2024-01-02 23:10:35
N-CAPROIC ACID - Preparation Method
Open Data Verified Data
The secondary octanol can be oxidized by nitric acid, washed, dried and distilled. Caproic acid is naturally present in coconut oil, strawberries, goat's milk, geranium leaves, camphor, etc., and can be obtained from coconut oil.
Last Update：2022-01-01 10:07:17
N-CAPROIC ACID - Use
Open Data Verified Data
caproic acid is a kind of edible flavor in China, which is used to mix all kinds of flavors and synthesize other food flavors as raw materials. Mainly used in cheese, cream and fruit essences. Dosage according to the normal production needs, generally in the seasoning 450mg/kg, Candy in 28mg/kg; Baked food in 22mg/kg; Cold drink in 4.3mg/kg.
Last Update：2022-01-01 10:07:17
N-CAPROIC ACID - Reference Information
| FEMA | 2559 | HEXANOIC ACID |
| olfactory Threshold | 0.0006ppm |
| LogP | 1.92 at 25℃ |
| NIST chemical information | information provided by: webbook.nist.gov (external link) |
| EPA chemical substance information | information provided by: ofmpeb.epa.gov (external link) |
| trait | oily liquid |
| properties | solubility: slightly soluble in water, soluble in ethanol. |
| Use | 1. Caproic acid [is the food flavor permitted in our country, mainly used in cheese, cream and fruit flavor. Dosage according to the normal production needs, generally in the seasoning 450mg/kg; Candy in 28mg/kg; Baked food in 22mg/kg; Cold drink in 4.3mg/kg. A basic organic material that can be used to produce a variety of caproic acid ester products. It is used in medicine for the preparation of the drug. It can also be used as a thickener for spices, lubricating oil, rubber processing aids, varnish drying agents, etc. Caproic acid is a kind of edible flavor in China, which is used to mix all kinds of flavor and synthesize other food flavors as raw materials. Mainly used in cheese, cream and fruit essences. Dosage according to the normal production needs, generally in the seasoning 450mg/kg, Candy 28mg/kg; 22 In baked food, caproic acid is mainly used in the preparation of caproic acid ester as edible flavor caproic acid is the edible flavor permitted by Chinese regulations, which is mainly used in cheese, cream and fruit essence. Dosage according to the normal production needs, generally in the seasoning 450mg/kg; Candy in 28mg/kg; Baked food in 22mg/kg; Cold drink in 4.3mg/kg. GB 2760 96 provides for the permitted use of flavorants. Mainly used in the preparation of cheese, cream, rum and cream of hard candy flavor. A basic organic material that can be used to produce a variety of caproates. It is used in medicine for the preparation of the drug. It can also be used as a thickener for spices, lubricating oil, rubber processing aids, varnish drying agents, etc. gas chromatography standard, organic synthesis, manufacturing esters as artificial spices, manufacturing rubber, pseudo paint drying agent. |
| content analysis | accurately weigh about 2.0g of sample and Add 10ml of neutral ethanol to dissolve it. Phenolphthalein test solution (TS-167) was added 2 drops and titrated with 0.5 mol/L potassium hydroxide ethanol solution. Each ml of 0.5mol/L potassium hydroxide ethanol solution corresponds to 58.08mg of hexanoic acid (C6H12O2). |
| toxicity | LD503000mg/kg (rat, oral). |
| usage limit | FEMA(mg/kg): Soft drink 1.8; Cold drink 4.3; Candy 28; Baked goods 22, gum 1.5, condiment 450. Moderate limits (FDA § 172.515,2000). |
| production method | hexanoic acid can be isolated from coconut oil, and fermentation and chemical synthesis methods can also be used. The oxidation of the secondary octanol with nitric acid allows the preparation of the hexanoic acid. Secondary octanol oxidation of secondary octanol Dropwise into industrial nitric acid, temperature control at 50-55 ℃. After washing with water to obtain crude hexanoic acid, the crude hexanoic acid was dehydrated under normal pressure, and then distilled under reduced pressure. After continuing to remove water, the 158 ℃(8.0kPa) fraction was collected, which was known as hexanoic acid. Raw material consumption quota: 2-Octanol (80%)1800kg/t, nitric acid (97%)2500kg/t. 2. N-hexanol oxidation N-hexanol by air or oxygen oxidation of hexanoic acid. Capronitrile hydrolysis method caproic acid was produced by hydrolysis of caproic nitrile 4. N-hexanal oxidation N-hexanal oxidation to N-hexanoic acid. from coconut oil and lauric acid in fractionated. Butyric acid fermentation broth by-products, obtained by distillation. Derived from the oxidation of secondary octanol. caproic acid is naturally present in camphor, strawberry, coconut oil, geranium and goat's milk, and can be obtained from coconut oil by precision fractionation. It can be produced industrially by the oxidation of secondary octanol with nitric acid. In 50~55 deg C in the industrial nitric acid Dropwise into the secondary octanol, the temperature was raised to 100 deg C for 2H. The temperature was then lowered to 50 °c and the crude caproic acid was obtained by washing with water. After dehydration and drying with anhydrous calcium chloride, it was distilled under reduced pressure to collect a 158 ° C. (8.0kPa) fraction, I .e., hexanoic acid. CH3(CH2)5CH(OH)CH3 + HN03 → CH3(CH2)4COOH can also be starch or sugar as raw materials, the fermentation of hexanoic acid. |
| category | corrosive article |
| toxicity grade | low toxicity |
| Acute toxicity | oral-rat LD50: 1910 mg/kg; Oral-mouse LD50: 5000 mg/kg |
| stimulation data | Skin-rabbits 10 mg/24 h mild; eye-rabbit 0.75 mg severe |
| flammability hazard characteristics | flammability |
| storage and transportation characteristics | The warehouse is ventilated and dried at low temperature; Stored separately from oxidant and alkali |
| fire extinguishing agent | water mist, carbon dioxide, foam, dry powder |
| Occupational Standard | SEL 5 mg/m3 |
| spontaneous combustion temperature | 380°C |
| toxic substance data | information provided by: pubchem.ncbi.nlm.nih.gov (external link) |
Last Update：2024-04-09 02:00:04
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Raw Materials for N-CAPROIC ACID
Downstream Products for N-CAPROIC ACID