Oenanthoaldehyde
Heptaldehyde
CAS: 111-71-7
Molecular Formula: C7H14O
Oenanthoaldehyde - Names and Identifiers
| Name | Heptaldehyde |
| Synonyms | Heptanal oenanthal oenanthol Heptaldehyde Enanthaldehyde Oenanthoaldehyde n-Heptyl Aldehyde 1-Heptanal, Aldehyde C7, Enanthaldehyde, Oenanthaldehyde 1-Heptanal, Aldehyde C7, Enanthaldehyde, Heptanal, Oenanthaldehyde 1-Heptanal, Aldehyde C7, Enanthaldehyde, Heptaldehyde, Oenanthaldehyde |
| CAS | 111-71-7 |
| EINECS | 203-898-4 |
| InChI | InChI=1/C7H14O/c1-2-3-4-5-6-7-8/h7H,2-6H2,1H3 |
Oenanthoaldehyde - Physico-chemical Properties
| Molecular Formula | C7H14O |
| Molar Mass | 114.19 |
| Density | 0.817 g/mL at 25 °C (lit.) |
| Melting Point | -43 °C (lit.) |
| Boling Point | 153 °C (lit.) |
| Flash Point | 95°F |
| JECFA Number | 95 |
| Water Solubility | insoluble |
| Solubility | 1.25g/l insoluble |
| Vapor Presure | 3 hPa (20 °C) |
| Appearance | Powder, Crystals or Chunks |
| Color | White to light yellow-beige |
| Merck | 14,4658 |
| BRN | 1560236 |
| Storage Condition | Flammables area |
| Stability | Stable. May be light sensitive. Flammable - readily forms explosive mixtures with air. Incompatible with strong oxidizing agents, strong bases, strong reducing agents. |
| Sensitive | Hygroscopic |
| Explosive Limit | 1.1-5.2%(V) |
| Refractive Index | n20/D 1.413(lit.) |
| Physical and Chemical Properties | Colorless oily flammable liquid, with fruit flavor. melting point -42 ℃ boiling point 153 ℃ relative density 0.817 refractive index 1.4151 solubility it is miscible with ethanol and ether, slightly soluble in water. |
| Use | For organic synthesis and synthetic fragrances |
Oenanthoaldehyde - Risk and Safety
| Risk Codes | R10 - Flammable R36/37/38 - Irritating to eyes, respiratory system and skin. R38 - Irritating to the skin R50/53 - Very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. |
| Safety Description | S26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S36 - Wear suitable protective clothing. S37 - Wear suitable gloves. S16 - Keep away from sources of ignition. S61 - Avoid release to the environment. Refer to special instructions / safety data sheets. S60 - This material and its container must be disposed of as hazardous waste. |
| UN IDs | UN 3056 3/PG 3 |
| WGK Germany | 1 |
| RTECS | MI6900000 |
| TSCA | Yes |
| HS Code | 2912 19 00 |
| Hazard Note | Irritant |
| Hazard Class | 3 |
| Packing Group | III |
| Toxicity | LD50 orally in Rabbit: > 5000 mg/kg LD50 dermal Rabbit > 5000 mg/kg |
Oenanthoaldehyde - Nature
Open Data Verified Data
colorless liquid. Spicy fat wax odor, like fruit aroma. Slightly soluble in water.
Last Update：2024-01-02 23:10:35
Oenanthoaldehyde - Preparation Method
Open Data Verified Data
obtained by oxidation of heptanol or cleavage of castor oil.
Last Update：2022-01-01 10:08:10
Oenanthoaldehyde - Use
Open Data Verified Data
as one of the cleavage products derived from castor oil or methyl ricinoleate, it is mainly used as a raw material for the synthesis of perfume-a-pentylcinnamaldehyde and corresponding homologous derivatives. For different types of food flavor dosage of 1. 2~4.9mg/kg. It is used as soap essence, detergent essence, perfume essence, cream essence, etc.
Last Update：2022-01-01 10:08:10
Oenanthoaldehyde - Safety
Open Data Verified Data
both the acute oral LD50 of rats and the percutaneous LD50 of rabbits were higher than 5g/kg. Under closed conditions, severe irritation was found after the sample was applied to the rabbit skin for 1 day. A two-day closed skin contact test was performed on humans with 4% Vaseline preparation, and no irritation and sensitization reaction were found.
Last Update：2022-01-01 10:08:11
Oenanthoaldehyde - Nature
| melting point | -43°C (lit.) |
| boiling point | 153°C (lit.) |
| density | 0.817 g/mL at 25°C (lit.) |
| Vapor pressure | 3 hPa (20 °C) |
| FEMA | 2540 | HEPTANAL |
| refractive index | n20/D 1.413(lit.) |
| flash point | 95 °F |
| storage conditions | Flammables area |
| solubility | 1.25g/l insoluble |
| morphology | Powder, Crystals or Chunks |
| color | White to light yellow-beige |
| explosion limit value (explosive limit) | 1.1-5.2%(V) |
| olfactory threshold (Odor Threshold) | 0.00018ppm |
| water solubility | insoluble |
| sensitivity | Hygroscopic |
| JECFA Number | 95 |
| Merck | 14,4658 |
| BRN | 1560236 |
| stability | Stable. May be light sensitive. Flammable - readily forms explosive mixtures with air. Incompatible with strong oxidizing agents, strong bases, strong reducing agents. |
| NIST chemical information | Heptanal(111-71-7) |
| EPA chemical information | Heptanal (111-71-7) |
Last Update：2024-04-10 22:29:15
Oenanthoaldehyde - Preparation
heptanal is contained in rose oil and perilla oil and was first synthesized by pyrolysis of castor oil in 1845. Castor oil contains glyceryl ricinoleate, which is alcoholized with methanol at room temperature in the presence of solid caustic potassium to obtain methyl ricinoleate. Acidize the reaction product with sulfuric acid, evaporate methanol, separate the sweet layer, and wash with water to obtain methyl ricinic acid. It is cracked in a pyrolysis furnace at 450-500 ℃ and 0.05-0.07MPa to obtain methyl unenoic acid and heptanal. The pyrolysis product is separated from the resin, and vacuum distillation is carried out to obtain methyl undecenoic acid (the raw material of undecenoic acid, an important intermediate of perfume) and heptanal. Heptanal is purified with sodium bisulfite and sodium carbonate to obtain pure products with a content of ≥ 88%, and castor oil is consumed about 5.5t per ton of heptanal.
Last Update：2024-04-10 22:29:15
Oenanthoaldehyde - Security information
| dangerous goods mark | Xi,N |
| hazard category code | 10-36/37/38-38-50/53 |
| safety instructions | 26-36-37-16-61-60 |
| dangerous goods transport number | UN 3056 3/PG 3 |
| WGK Germany | 1 |
| RTECS number | MI6900000 |
| auto-ignition temperature | 250 °C |
| Hazard Note | Irritant |
| TSCA | Yes |
| customs code | 2912 19 00 |
| HazardClass | 3 |
| PackingGroup | III |
| toxic substance data | 111-71-7(Hazardous Substances Data) |
| Toxicity | LD50 orally in Rabbit: > 5000 mg/kg LD50 dermal Rabbit > 5000 mg/kg |
Last Update：2024-04-10 22:29:15
Oenanthoaldehyde - Reference Information
| FEMA | 2540 | HEPTANAL |
| olfactory threshold (Odor Threshold) | 0.00018ppm |
| LogP | 2.8 at 20℃ |
| NIST chemical information | Information provided by: webbook.nist.gov (external link) |
| EPA chemical information | Information provided by: ofmpub.epa.gov (external link) |
| content analysis | analysis by aldehyde determination method (OT-6). The sample amount taken is 700 mg. The equivalent factor (e) in the calculation is 57.10. Or by non-polar column method in GT-10-4 gas chromatography. |
| toxicity | GRAS(FEMA). LD50 14g/kg (rat, oral). |
| usage limit | FEMA(mg/kg): soft drink 4.9; Cold drink 1.2; Candy 2.0; Baked food 2.6; Wine 4.0. Moderate limit (FDA § 172.515,2000). |
| preparation | 500mL anhydrous pyridine is added to a dry reaction bottle equipped with a stirrer, a thermometer and a drying tube, cooled to 15 ℃ in an ice water bath, 68g(0.56mol) of anhydrous chromium trichloride is added in batches for 15min under stirring, and the temperature of the reaction liquid is not more than 20 ℃. Deep yellow flocculent precipitate was precipitated during the addition process, and the viscosity of the mixture increased. After adding, continue to stir and rise to room temperature, the viscosity decreases within 1h, and the yellow product is dark red crystal. Let it stand, pour away the pyridine, and wash it three times with anhydrous oil. Suction filtration, petroleum ether washing, vacuum drying, chromium trioxide-pyridine 150~160g, placed in a brown bottle and stored at 0 ℃. Heptanal: 650mL of anhydrous dichloromethane is added to the reaction bottle equipped with a stirrer, 77.5g(0.3mol) of chromium trioxide-pyridine complex is added at room temperature under stirring, then 5.8g(0.05mol) of n-heptanol is added once, after about 20min, the supernatant is poured out of insoluble brown jelly, and the insoluble residue is washed three times with ether. The dichloromethane and ether layer are combined, washed with 5% sodium hydroxide, 5% hydrochloric acid, saturated sodium carbonate and saturated salt water in turn, and dried with anhydrous magnesium sulfate. After the solvent is distilled under reduced pressure, the fraction of 80~84 ℃/8.65kPa is collected to obtain 4~4.8g heptanal with a yield of 70% ~ 84%. |
| use | used for organic synthesis and synthetic spices GB 2760~96 stipulates that it is temporarily allowed to use edible spices. Mainly used to prepare citrus, vegetable and melon flavors. heptanal is an important raw material for the synthesis of spices, which can be used to prepare heptanol, heptanoic acid esters, etc. The condensation of heptanal and benzaldehyde in water and alcohol solution can yield jasmine aldehyde. The reaction of heptanal and triethyl orthoformate in the presence of an acidic catalyst can produce heptanal diacetal ([688-82-4]). Both jasmine and heptanal diacetal are spices and are used to formulate perfume flavors. It is also a raw material for pharmaceutical, organic synthesis and rubber products. Used in organic synthesis and heptanol preparation |
| production method | heptanal is contained in rose oil and perilla oil and was first synthesized by pyrolysis of castor oil in 1845. Castor oil contains glyceryl ricinic acid ester, which is alcoholylytic with methanol at room temperature in the presence of solid caustic potassium to obtain methyl ricinic acid. Acidize the reaction product with sulfuric acid, evaporate methanol, separate the sweet layer, and wash with water to obtain methyl ricinic acid. It is cracked in a pyrolysis furnace at 450-500 ℃ and 0.05-0.07MPa to obtain methyl undecenate and heptanal. The pyrolysis product is separated from the resin, and vacuum distillation is carried out to obtain methyl unenoic acid (the raw material of unenoic acid, an important intermediate of perfume) and heptanal. Heptanal is purified with sodium bisulfite and sodium carbonate to obtain pure products with content ≥ 88%, and castor oil is consumed about 5.5t per ton of heptanal. It is obtained by heating and decomposing castor oil and distilled under reduced pressure. |
| category | flammable liquid |
| toxicity classification | low toxicity |
| acute toxicity | oral-rat LD50: 14000 mg/kg; Oral-mouse LD50:2000 mg/kg |
| flammability hazard characteristics | flammability in case of open flame, high temperature and oxidant; Combustion produces stimulating smoke |
| storage and transportation characteristics | warehouse ventilation and low temperature drying; separate from oxidant |
| fire extinguishing agent | dry powder, dry sand, carbon dioxide, foam, 1211 fire extinguishing agent |
| spontaneous combustion temperature | 250°C |
| toxic substance data | information provided by: pubchem.ncbi.nlm.nih.gov (external link) |
Last Update：2024-04-10 22:29:15
Oenanthoaldehyde - Security information
| category | flammable liquid |
| toxicity classification | low toxicity |
| acute toxicity | oral-rat LD50: 14000 mg/kg; Oral-mouse LD50:2000 mg/kg |
| flammability hazard characteristics | it is flammable in case of open flame, high temperature and oxidant; combustion produces stimulating smoke |
| storage and transportation characteristics | The warehouse is ventilated and dry at low temperature; stored separately from the oxidant |
| fire extinguishing agent | dry powder, dry sand, carbon dioxide, foam, 1211 fire extinguishing agent |
Last Update：2024-04-10 22:29:15
Oenanthoaldehyde - Use
| use | Used in organic synthesis and synthetic spices |
| use | GB 2760~96 stipulates that it is temporarily allowed to use edible spices. Mainly used to prepare citrus, vegetable and melon flavors. |
| use | heptanal is an important raw material for the synthesis of spices, which can be used to prepare heptanol, heptanoic acid esters, etc. Heptanal and benzaldehyde are condensed in water and alcohol solutions to obtain jasmine aldehyde. Heptaldehyde reacts with triethyl orthoformate in the presence of an acidic catalyst to prepare heptalaldehyde diacetal ([688-82-4]). Jasmine aldehyde and heptanal diacetal are both spices, used to formulate perfume flavors. It is also a raw material for pharmaceutical, organic synthesis and rubber products. |
| use | for organic synthesis and heptanol preparation |
Last Update：2024-04-09 19:04:54
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