n-Heptanol-1
1-Heptanol
CAS: 111-70-6
Molecular Formula: C7H16O
n-Heptanol-1 - Names and Identifiers
| Name | 1-Heptanol |
| Synonyms | heptanol n-C7H15OH n-heptanol 1-Heptanol Heptan-1-ol n-Heptanol-1 n-Heptan-1-ol Heptyl alcohol n-Hexylcarbinol n-Heptyl alcohol pri-n-heptylalcohol l'alcooln-heptyliqueprimaire l'Alcool n-heptylique primaire |
| CAS | 111-70-6 |
| EINECS | 203-897-9 |
| InChI | InChI=1/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3 |
| InChIKey | BBMCTIGTTCKYKF-UHFFFAOYSA-N |
n-Heptanol-1 - Physico-chemical Properties
| Molecular Formula | C7H16O |
| Molar Mass | 116.2 |
| Density | 0.822 g/mL at 25 °C (lit.) |
| Melting Point | -36 °C (lit.) |
| Boling Point | 176 °C (lit.) |
| Flash Point | 165°F |
| JECFA Number | 94 |
| Water Solubility | 2.85 g/L (100 ºC) |
| Solubility | Slightly soluble in water, soluble in ethanol and ether. |
| Vapor Presure | 0.5 mm Hg ( 20 °C) |
| Appearance | Colorless liquid |
| Color | Clear |
| Odor | Weak alcoholic. |
| Merck | 14,4661 |
| BRN | 1731686 |
| pKa | 15.38±0.10(Predicted) |
| Storage Condition | Store below +30°C. |
| Stability | Stable. Flammable. Incompatible with strong acids, strong oxidizing agents. |
| Explosive Limit | 0.9%(V) |
| Refractive Index | n20/D 1.424(lit.) |
| MDL | MFCD00002986 |
| Physical and Chemical Properties | The appearance of colorless transparent liquid, aromatic odor. saturated vapor pressure (kPa): 0.13(42.4 °c) heat of combustion (kJ/mol): 4618.5 used as solvent for organic synthesis and perfume preparation. |
| Use | Used as a solvent for organic synthesis and fragrance preparation. |
n-Heptanol-1 - Risk and Safety
| Risk Codes | R20/21/22 - Harmful by inhalation, in contact with skin and if swallowed. R36 - Irritating to the eyes R52 - Harmful to aquatic organisms |
| Safety Description | S36 - Wear suitable protective clothing. S36/37/39 - Wear suitable protective clothing, gloves and eye/face protection. S26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. |
| UN IDs | 2810 |
| WGK Germany | 1 |
| RTECS | MK0350000 |
| TSCA | Yes |
| HS Code | 29051900 |
| Hazard Class | 6.1(b) |
| Packing Group | III |
| Toxicity | LD50 orally in Rabbit: 500 mg/kg LD50 dermal Rabbit 2000 mg/kg |
n-Heptanol-1 - Nature
Open Data Verified Data
colorless liquid. Fat wax with a smell of wine. This component is found in some essential oils of hyacinth, Violet, etc. Insoluble in water, soluble in most organic solvents.
Last Update：2024-01-02 23:10:35
n-Heptanol-1 - Preparation Method
Open Data Verified Data
prepared by reduction of N-heptanal.
Last Update：2022-01-01 10:08:08
n-Heptanol-1 - Introduction
It has an aromatic smell. Can be miscible with ether and ethanol, slightly soluble in water. The aqueous solution is colloidal.
Last Update：2022-10-16 17:12:04
n-Heptanol-1 - Use
Open Data Verified Data
can be used for food flavor, food flavor dosage 0. 9~5 mg/kg. It is used as soap essence, detergent essence, perfume essence, cream essence, etc.
Last Update：2022-01-01 10:08:08
n-Heptanol-1 - Safety
Open Data Verified Data
rat acute oral LD50:3.25g/kg. Rabbit percutaneous LD50>5g/kg. Under the closed condition, the sample was applied to the rabbit skin for 1 day with moderate irritation. The skin was exposed to 1% Vaseline without irritation and sensitization.
Last Update：2022-01-01 10:08:09
n-Heptanol-1 - Reference Information
| FEMA | 2548 | HEPTYL ALCOHOL |
| relative polarity | 0.549 |
| olfactory threshold (Odor Threshold) | 0.0048ppm |
| LogP | 2.2 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 total alcohol determination method (OT-5). The amount of sample taken is 1g. The equivalent factor (e) in the calculation is 58.10. Or by GT-10-4 gas chromatography with non-polar column determination. |
| toxicity | GRAS(FEMA). LD50 500mg/kg (rat, oral);1500mg/kg (mouse, oral). |
| usage limit | FEMA(mg/kg): soft drink 0.90; Cold drinks 1.0~5.0; Candy 3.0; Baked food 3.0. Moderate limit (FDA § 172.515,2000). |
| use | GB 2760-96 specifies edible spices that are allowed to be used. Mainly used to prepare coconut and nut flavors. used in organic synthesis used as solvent, also used in spice preparation and organic synthesis can be used in trace amounts in carnation, jasmine, pungent flavor, oriental flavor, parsley root type and citrus flavor type. It can also be used in edible flavors such as coconut and fruity compound. Used as a solvent for perfume preparation and organic synthesis. Organic synthesis intermediates. Solvent. Spices. |
| production method | is obtained by reduction of n-heptanal. Stir 1.8kg of iron filings, 3L of water and 0.45kg of heptanal together, heat and reflux for 6-7h, then carry out steam distillation to obtain about 7-8L of distillate, separate out of oil layer, and add 1L of 20% hydroxide heptyl ester for hydrolysis. Distillate the oil layer and collect the fraction at 172-176 ℃ to obtain about 350g of heptanol. The reduction reaction can also be carried out in the presence of dilute hydrochloric acid. In addition, pentane and ethylene oxide react in the presence of anhydrous aluminum bromide to produce heptanol. It is obtained by reducing heptanal. |
| category | flammable liquid |
| toxicity classification | poisoning |
| acute toxicity | oral-rat LD50: 500 mg/kg; Oral-mouse LD50: 1500 mg/kg |
| flammability hazard characteristics | combustible in case of open flame, high temperature and strong oxidant; Combustion emission stimulates smoke |
| storage and transportation characteristics | warehouse ventilation and low temperature drying |
| fire extinguishing agent | foam, carbon dioxide, dry powder, sand, 1211 |
| occupational standard | STEL 10 mg/m3 |
| auto-ignition temperature | 662 °F |
| toxic substance data | information provided by: pubchem.ncbi.nlm.nih.gov (external link) |
Last Update：2024-04-09 02:00:06
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