1-Heptanol CAS 111-70-6
Introduction：Basic information about 1-Heptanol CAS 111-70-6, including its chemical name, molecular formula, synonyms, physicochemical properties, and safety information, etc.
1-Heptanol Basic information
| Product Name: | 1-Heptanol |
| Synonyms: | l’alcooln-heptyliqueprimaire;l'Alcool n-heptylique primaire;n-C7H15OH;n-Heptan-1-ol;n-Heptanol-1;n-Hexylcarbinol;pri-n-heptylalcohol;Heptan-1-ol 98+ % |
| CAS: | 111-70-6 |
| MF: | C7H16O |
| MW: | 116.2 |
| EINECS: | 203-897-9 |
| Product Categories: | Alcohols;Building Blocks;C7 to C8;Chemical Synthesis;Organic Building Blocks;Oxygen Compounds;1-Alkanols;Monofunctional & alpha,omega-Bifunctional Alkanes;Monofunctional Alkanes |
| Mol File: | 111-70-6.mol |
1-Heptanol Chemical Properties
| Melting point | -36 °C (lit.) |
| Boiling point | 176 °C (lit.) |
| density | 0.822 g/mL at 25 °C (lit.) |
| vapor pressure | 0.5 mm Hg ( 20 °C) |
| refractive index | n |
| FEMA | 2548 | HEPTYL ALCOHOL |
| Fp | 165 °F |
| storage temp. | Store below +30°C. |
| solubility | 1g/l |
| pka | 15.38±0.10(Predicted) |
| form | Liquid |
| color | Clear |
| Odor | Weak alcoholic. |
| Relative polarity | 0.549 |
| Odor Threshold | 0.0048ppm |
| Odor Type | green |
| biological source | synthetic |
| explosive limit | 0.9%(V) |
| Water Solubility | 2.85 g/L (100 ºC) |
| Merck | 14,4661 |
| JECFA Number | 94 |
| BRN | 1731686 |
| Dielectric constant | 6.7（21℃） |
| Stability: | Stable. Flammable. Incompatible with strong acids, strong oxidizing agents. |
| Major Application | cleaning products cosmetics environmental flavors and fragrances food and beverages personal care |
| Cosmetics Ingredients Functions | PERFUMING |
| InChI | 1S/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3 |
| InChIKey | BBMCTIGTTCKYKF-UHFFFAOYSA-N |
| SMILES | CCCCCCCO |
| LogP | 2.2 at 20℃ |
| Surface tension | 26.47mN/m at 298.15K |
| CAS DataBase Reference | 111-70-6(CAS DataBase Reference) |
| NIST Chemistry Reference | 1-Heptanol(111-70-6) |
| EPA Substance Registry System | 1-Heptanol (111-70-6) |
Safety Information
| Hazard Codes | Xn,Xi |
| Risk Statements | 20/21/22-36-52 |
| Safety Statements | 36-36/37/39-26 |
| RIDADR | 2810 |
| WGK Germany | 1 |
| RTECS | MK0350000 |
| Autoignition Temperature | 662 °F |
| TSCA | TSCA listed |
| HazardClass | 6.1(b) |
| PackingGroup | III |
| HS Code | 29051900 |
| Storage Class | 10 - Combustible liquids |
| Hazard Classifications | Aquatic Chronic 3 Eye Irrit. 2 |
| Hazardous Substances Data | 111-70-6(Hazardous Substances Data) |
| Toxicity | LD50 orally in Rabbit: 500 mg/kg LD50 dermal Rabbit 2000 mg/kg |
| Description | Heptyl alcohol has a faint, aromatic, fatty odor and a pungent,spicy taste. It may be synthesized by reduction of enanthic aldehyde, which is a distillation product of castor oil. |
| Chemical Properties | Heptyl alcohol has a fragrant, woody, heavy, oily, faint, aromatic, fatty odor and a pungent, spicy taste. |
| Occurrence | Reported found in a few essential oils, hyacinth, violet leaves, Litsea zeylanica Also reported found in apple, banana, citrus peel oils, orange juice, bilberry, cranberry, blueberry, other berries, currants, melon, papaya, peach, pear, pineapple, asparagus, peas, potato, mustard, cheeses, butter, milk, meats, hop oil, beer, cognac, rum, bourbon whiskey, grape wines, cocoa, tea, flberts, pecans, peanuts, soybeans, passion fruit juice, olive, macadamia nuts, mango, tamarind, fgs, cardamom, rice, calamus, dill, corn, malt, kiwifruit, truffe, nectarine, crab, crayfsh, clams and other sources |
| Uses | 1-Heptanol, is used in the fragrance industry due to its pleasant smell. |
| Production Methods | 1-Heptanol is produced by reacting hexenes with carbonmonoxide in the oxo process or by the catalytic reductionof heptaldehyde. It has little commercial value except infragrances and as an artificial flavoring agent. |
| Preparation | By reduction of enanthic aldehyde, which is a distillation product of castor oil. |
| Definition | ChEBI: 1-heptanol is an alkyl alcohol that is heptane in which a hydrogen of one of the methyl groups is substituted by a hydroxy group. It has been isolated from Capillipedium parviflorum. It has a role as a plant metabolite, a fragrance and a flavouring agent. It is a primary alcohol, an alkyl alcohol and a volatile organic compound. It derives from a hydride of a heptane. |
| Aroma threshold values | Detection: 3 ppb. |
| Synthesis Reference(s) | The Journal of Organic Chemistry, 57, p. 1061, 1992 DOI: 10.1021/jo00030a003 Synthesis, p. 701, 1979 DOI: 10.1055/s-1979-28800 |
| Reactivity Profile | Heptan-1-ol is an alcohol. Flammable and/or toxic gases are generated by the combination of alcohols with alkali metals, nitrides, and strong reducing agents. They react with oxoacids and carboxylic acids to form esters plus water. Oxidizing agents convert them to aldehydes or ketones. Alcohols exhibit both weak acid and weak base behavior. They may initiate the polymerization of isocyanates and epoxides. |
| Health Hazard | 1-Heptanol is low toxicity; liquid may irritate eyes. |
| Flammability and Explosibility | Non flammable |
| Biochem/physiol Actions | Taste at 1-10 ppm |
| Purification Methods | Shake the alcohol with successive lots of alkaline KMnO4 until the colour persists for 15minutes, then dry it with K2CO3 or CaO, and fractionally distil it. [Beilstein 1 IV 1731.] |
1-Heptanol Preparation Products And Raw materials
| Raw materials | Pentane-->Heptaldehyde |
| Preparation Products | potassium ω-hydroperfluroheptylate-->1-Iodoheptane-->Heptyl 4-hydroxybenzoate-->HEPTYL ISOBUTYRATE-->HEPTYL CAPRYLATE-->HEPTYL FORMATE-->5-METHYL-3-HEPTANONE-->HEPTYL BUTYRATE-->heptyl heptanoate-->3-DECEN-2-ONE-->1-HEPTENE-->Methyl heptanoate-->1-AMINOHEPTANE-->3-HEPTANOL-->HEPTYLCARBAMATE-->DI-N-HEPTYL MALONATE |
