n-Heptanoic acid
Heptanoic acid
CAS: 111-14-8
Molecular Formula: C7H14O2
n-Heptanoic acid - Names and Identifiers
| Name | Heptanoic acid |
| Synonyms | heptanoate hexacidc-7 Heptylsαure Hexacid C-7 n-heptanoic heptoicacid Heptansαure Heptoic acid Hepthlic acid Enanthic acid Enanthoic Acid Heptanoic acid Oenanthic acid n-Heptanoic acid Heptanoic Acid (C7) |
| CAS | 111-14-8 |
| EINECS | 203-838-7 |
| InChI | InChI=1/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)/p-1 |
| InChIKey | MNWFXJYAOYHMED-UHFFFAOYSA-N |
n-Heptanoic acid - Physico-chemical Properties
| Molecular Formula | C7H14O2 |
| Molar Mass | 130.18 |
| Density | 0.918 g/mL at 25 °C (lit.) |
| Melting Point | -10.5 °C (lit.) |
| Boling Point | 223 °C (lit.) |
| Flash Point | >230°F |
| JECFA Number | 96 |
| Water Solubility | 0.24 g/100 mL (15 ºC) |
| Solubility | water: soluble0.2419 g/100ml at 15°C |
| Vapor Presure | <0.1 mm Hg ( 20 °C) |
| Vapor Density | 4.5 (vs air) |
| Appearance | Powder |
| Color | White to off-white |
| Merck | 14,4660 |
| BRN | 1744723 |
| pKa | 4.89(at 25℃) |
| Storage Condition | Store below +30°C. |
| Stability | Stable. Incompatible with strong oxidizing agents, bases, reducing agents. Combustible. Protect from light. |
| Explosive Limit | 10.1% |
| Refractive Index | n20/D 1.4221(lit.) |
| Physical and Chemical Properties | Characteristics of colorless or light yellow liquid, a little of the smell of putrefactive fat. |
| Use | Mainly used in the production of heptanoate, organic synthesis of basic raw materials, widely used in spices, pharmaceuticals, lubricants, plasticizers and other industries. |
n-Heptanoic acid - Risk and Safety
| Hazard Symbols | C - Corrosive |
| Risk Codes | 34 - Causes burns |
| Safety Description | S26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S28 - After contact with skin, wash immediately with plenty of soap-suds. 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.) S28A - |
| UN IDs | UN 3265 8/PG 3 |
| WGK Germany | 1 |
| RTECS | MJ1575000 |
| TSCA | Yes |
| HS Code | 2915 90 70 |
| Hazard Class | 8 |
| Packing Group | III |
| Toxicity | LD50 i.v. in mice: 1200±56 mg/kg (Or, Wretlind) |
n-Heptanoic acid - Nature
Open Data Verified Data
colorless transparent oily liquid. There is a slight smell of putrefactive fat. Boiling point 223.5 °c. Melting Point -10.5 °c. Relative density (0.917~0.920. Refractive index 4230. Heat of fusion 14. 95kJ/mol. Slightly soluble in water, soluble in ethanol and ether.
Last Update：2024-01-02 23:10:35
n-Heptanoic acid - Preparation Method
Open Data Verified Data
with 1 hexene and synthesis gas as raw material, the first carbonylation to generate heptanal, then by air oxidation can generate heptanoic acid.
Last Update：2022-01-01 10:31:04
n-Heptanoic acid - Use
Open Data Verified Data
for the production of heptanoate products, as raw materials for spices.
Last Update：2022-01-01 10:31:04
n-Heptanoic acid - Safety
Open Data Verified Data
- rat oral LD50 7000mg/kg,
- mouse oral LD50 6400mg/kg. This product is non-toxic. lOOkg aluminum drum. According to the "general chemical regulations" for storage and transportation.
Last Update：2022-01-01 10:31:04
n-Heptanoic acid - Reference Information
| FEMA | 3348 | HEPTANOIC ACID |
| LogP | 2.54 at 20℃ |
| NIST chemical information | information provided by: webbook.nist.gov (external link) |
| EPA chemical substance information | information provided by: ofmpeb.epa.gov (external link) |
| toxicity | LD507000 mg/kg (rat, oral); Ld5. 6400mg/kg (mice, by mouth). GRAS(FEMA). |
| usage limit | FEMA(mg/kg): 2.0 for beverages and cold drinks; 6.0 for sweets, gelatine sweets and pudding; baked goods 8.0; Margarine 5.0; Compote and spread Food 2.0. |
| Use | is mainly used for the production of heptanoate, as a flavor GB 2760-1996 provides for the permitted use of edible flavors. The product can be used in the production of polyvinyl butyral plasticizer esters for safety glass, as an intermediate for alkyd resin stabilizers, and in the production of polyol esters for synthetic lubricants. organic synthesis. For the production of heptanoate products, as raw materials for spices. Antimycotics. |
| production method | heptanal is produced by carbonylation of 1-hexene with synthesis gas (CO H2) and then by air oxidation. heptanal was prepared from heptene -1 and synthesis gas by carbonylation, and then heptanoic acid was obtained by air oxidation. First, 1-heptene synthesis gas (carbon monoxide + hydrogen), recycle gas and catalyst solution are fed into the carbonylation reactor at 94-150 ℃ and 1.30MPa; the aldehydes were separated from the reaction product by reduced pressure flash distillation, and the catalyst and the reconstituted fraction could be recycled. The aldehydes are then fed to an oxidative conductor for oxidation in air at a pressure of less than 0.69MPa in a mixed transition metal catalyst system. Where the aldehyde is almost completely converted, separation and recycling is not required. After removing the trace catalyst contained in the obtained product, the product is sent to a two-column rectification system to remove the reconstituted fraction (which can be used as fuel) in the first column, and the top material is sent to the second column to obtain the product branched acid. |
| spontaneous combustion temperature | 380°C |
| toxic substance data | information provided by: pubchem.ncbi.nlm.nih.gov (external link) |
Last Update：2024-04-10 22:29:15
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n-Heptanoic acid
Solvent Black 27
INHIBIN FROM PORCINE OVARIES
DIRECT FAST BROWN M
盐酸特拉唑嗪(二水合物)
2-(Phenanthridin-6-yl)benzoic acid methyl ester
2-[1-(MERCAPTOMETHYL)CYCLOPROPYL]ACETIC ACID
Quartz tubing, fused, 12.7mm (0.5in) OD for compression type fittings
5-(8Z,11Z-HEPTADECADIENYL)RESORCINOL
LITHIUM MOLYBDATE
Solvent Black 27
INHIBIN FROM PORCINE OVARIES
DIRECT FAST BROWN M
盐酸特拉唑嗪(二水合物)
2-(Phenanthridin-6-yl)benzoic acid methyl ester
2-[1-(MERCAPTOMETHYL)CYCLOPROPYL]ACETIC ACID
Quartz tubing, fused, 12.7mm (0.5in) OD for compression type fittings
5-(8Z,11Z-HEPTADECADIENYL)RESORCINOL
LITHIUM MOLYBDATE