3-Heptanone CAS 106-35-4
Introduction：Basic information about 3-Heptanone CAS 106-35-4, including its chemical name, molecular formula, synonyms, physicochemical properties, and safety information, etc.
3-Heptanone Basic information
| Product Name: | 3-Heptanone |
| Synonyms: | 3-HEPTANONE;FEMA 2545;heptan-3-;Heptan-3-on;heptan-3-on(dutch,german);heptane-3-one;n-C4H9COC2H5;n-Heptan-3-one |
| CAS: | 106-35-4 |
| MF: | C7H14O |
| MW: | 114.19 |
| EINECS: | 203-388-1 |
| Product Categories: | Industrial/Fine Chemicals;ketone |
| Mol File: | 106-35-4.mol |
3-Heptanone Chemical Properties
| Melting point | -39 °C (lit.) |
| Boiling point | 146-149 °C (lit.) |
| density | 0.818 g/mL at 25 °C (lit.) |
| vapor pressure | 1.4 at 25 °C (quoted, Verschueren, 1983) |
| refractive index | n |
| FEMA | 2545 | 3-HEPTANONE |
| Fp | 106 °F |
| storage temp. | Flammables area |
| solubility | 4.3g/l |
| form | Liquid |
| color | Clear slightly yellow |
| Odor | at 1.00 % in dipropylene glycol. powerful green fatty fruity |
| Odor Type | green |
| biological source | synthetic |
| Water Solubility | 3.3 g/L (20 ºC) |
| JECFA Number | 285 |
| BRN | 506161 |
| Henry's Law Constant | 4.38 x 10-4(atm?m3/mol) at 37 °C (static headspace-GC, Bylaite et al., 2004) |
| Exposure limits | TLV-TWA 230 mg/m3 (50 ppm) (ACGIH);IDLH 3000 ppm (NIOSH).. |
| Dielectric constant | 12.9（22℃） |
| Stability: | Stable. Flammable. Incompatible with strong oxidizing agents, strong bases, strong reducing agents. May form peroxides in storage if in contact with air - store under inert gas. |
| Cosmetics Ingredients Functions | PERFUMING |
| InChI | 1S/C7H14O/c1-3-5-6-7(8)4-2/h3-6H2,1-2H3 |
| InChIKey | NGAZZOYFWWSOGK-UHFFFAOYSA-N |
| SMILES | CCCCC(=O)CC |
| LogP | 1.97 |
| CAS DataBase Reference | 106-35-4(CAS DataBase Reference) |
| NIST Chemistry Reference | 3-Heptanone(106-35-4) |
| EPA Substance Registry System | 3-Heptanone (106-35-4) |
Safety Information
| Hazard Codes | Xn,Xi |
| Risk Statements | 22-38-40-48/20/22-36-20-10 |
| Safety Statements | 36-24-36/37-24/25 |
| RIDADR | UN 2810 6.1/PG 3 |
| OEB | A |
| OEL | TWA: 50 ppm (230 mg/m3) |
| WGK Germany | 2 |
| RTECS | MJ5250000 |
| Hazard Note | Irritant |
| TSCA | TSCA listed |
| HazardClass | 3 |
| PackingGroup | III |
| HS Code | 29141990 |
| Storage Class | 3 - Flammable liquids |
| Hazard Classifications | Acute Tox. 4 Inhalation Eye Irrit. 2 Flam. Liq. 3 Skin Irrit. 2 |
| Hazardous Substances Data | 106-35-4(Hazardous Substances Data) |
| Toxicity | Acute oral LD50 for rats 2,760 mg/kg (quoted, RTECS, 1985). |
| IDLA | 1,000 ppm |
| Description | 3-Heptanone has a powerful, green, fatty, fruity odor and a melon,banana flavor. Prepared from n-hept-2-one by hydration. |
| Chemical Properties | 3-Heptanone has a fruity, green, fatty, sweet, ethereal, powerful odor and a melon, banana favor. |
| Chemical Properties | colourless liquid |
| Chemical Properties | Ethyl butyl ketone is a colorless liquid with apowerful, fruity odor. |
| Occurrence | Reported found in apple juice, banana, peach, pear, spearmint oil, Parmesan cheese, butter, cream, lean fsh, fsh oil, roasted chicken, cooked beef, coffee, peanut oil, pecan, yellow passion fruit, plumcot, beans, plum brandy, sesame seed, mango and cooked shrimps |
| Uses | Ethyl butyl ketone is used as a solvent fornitrocellulose and polyvinyl resins, and as anintermediate in organic synthesis. |
| Uses | Solvent and intermediate for organicmaterials |
| Uses | 3-Heptanone is a seven carbon ketone with a "fruity" scent. It is often used as a perfume/fragrance industry and can also be applied as a solvent. |
| Uses | Solvent mix for air-dried and baked finishes,for polyvinyl and nitrocellulose resins. |
| Definition | ChEBI: A dialkyl ketone with butyl and ethyl as the two alkyl groups. |
| Preparation | From n-hept-2-one by hydration. |
| Production Methods | EnBK is produced either by catalytic dehydrogenation of3-heptanol or by hydrogenation of the mixed alcohol condensationproduct of propionaldehyde and methyl ethylketone. Commercial samples can be 95% pure. |
| Aroma threshold values | Detection: 7 5 to 160 ppb. |
| Taste threshold values | Taste characteristics at 50 ppm: ketonic, with a cheese-like creamy character. |
| Synthesis Reference(s) | Journal of the American Chemical Society, 94, p. 1788, 1972 DOI: 10.1021/ja00760a084 Tetrahedron Letters, 23, p. 2379, 1982 DOI: 10.1016/S0040-4039(00)87347-5 Synthetic Communications, 22, p. 1589, 1992 DOI: 10.1080/00397919208021632 |
| General Description | Colorless odorless liquid with a mild fruity odor. Flash point 140°F. |
| Air & Water Reactions | Flammable. |
| Reactivity Profile | 3-Heptanone is reactive with many acids and bases liberating heat and flammable gases (e.g., H2). The amount of heat may be sufficient to start a fire in the unreacted portion. Reacts with reducing agents such as hydrides, alkali metals, and nitrides to produce flammable gas (H2) and heat. Incompatible with isocyanates, aldehydes, cyanides, peroxides, and anhydrides. May react violently with aldehydes, HNO3, HNO3 + H2O2, and HClO4. Irritating vapors and toxic gases may be formed when involved in fire [USCG, 1999]. |
| Hazard | Moderate fire risk. |
| Health Hazard | Short term exposure can cause irritation of eyes, nose, throat and lungs. High concentrations may cause headache, dizziness or unconsciousness. |
| Health Hazard | Inhalation of the vapor of ethyl butyl ketonecan cause irritation to the eyes, skin, andmucous membranes. Its irritation effect wasmild on rabbit skin and eyes. Prolonged skincontact can cause dermatitis. Exposure to4000 ppm for 4 hours proved fatal to rats.Ingestion can cause headache and narcosis,and in large doses coma can occur. LD50 value, oral (rats): 2760 mg/kg. |
| Fire Hazard | Special Hazards of Combustion Products: Irritating vapors and toxic gases, such as carbon dioxide and carbon monoxide, may be formed when involved in fire. |
| Safety Profile | Moderately toxic by ingestion and inhalation. A skin and eye irritant. A flammable liquid. Can react with oxidizing materials. To fight fire, use foam, Co2, dry chemical. See also KETONES. |
| Potential Exposure | Ethyl butyl ketone is used as a solventand as an intermediate in organic synthesis. It is a solventfor vinyl and nitrocellulose resins. It is used in foodflavoring |
| First aid | If this chemical gets into the eyes, remove anycontact lenses at once and irrigate immediately for at least15 min, occasionally lifting upper and lower lids. Seek medical attention immediately. If this chemical contacts theskin, remove contaminated clothing and wash immediatelywith soap and water. Seek medical attention immediately. Ifthis chemical has been inhaled, remove from exposure,begin rescue breathing (using universal precautions, including resuscitation mask) if breathing has stopped and CPR ifheart action has stopped. Transfer promptly to a medicalfacility. When this chemical has been swallowed, get medical attention. Give large quantities of water and inducevomiting. Do not make an unconscious person vomit |
| Environmental fate | Chemical/Physical. 3-Heptanone will not hydrolyze because it has no hydrolyzable functionalgroup. |
| Solubility in organics | Insoluble in water, soluble in alcohol, miscible with oils. |
| storage | Color Code—Red: Flammability Hazard: Store ina flammable liquid storage area or approved cabinet awayfrom ignition sources and corrosive and reactive materials.Prior to working with this chemical you should be trained onits proper handling and storage. Ethyl butyl ketone must bestored to avoid contact with oxidizers, such as peroxides,chlorates, perchlorates, permanganates, and nitrates, becauseviolent reactions occur. Store in tightly closed containers ina cool, well-ventilated area away from heat. Sources of ignition, such as smoking and open flames, are prohibited whereethyl butyl ketone is used, handled, or stored in a mannerthat could create a potential fire or explosion hazard |
| Shipping | UN1224 Ketones, liquid, n.o.s., Hazard Class: 3;Labels: 3-Flammable liquid, Technical Name Required. |
| Incompatibilities | May form explosive mixture with air.Violent reaction with strong oxidizers, acetaldehyde, perchloric acid. Attacks some plastics, rubber and coatings |
| Waste Disposal | Dissolve or mix the materialwith a combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber. All federal,state, and local environmental regulations must be observed |
3-Heptanone Preparation Products And Raw materials
| Raw materials | (NE)-N-heptan-3-ylidenehydroxylamine-->1-HEPTEN-3-OL-->ethylbutylacetamide-->3-HEPTANOL-->2-ETHYLHEXANAL-->Heptane-->2-Butanone-->Propionaldehyde |
| Preparation Products | 3-HEPTANOL-->2-Heptanone-->4-Heptanone-->2-Hexanone-->(S)-2-AMINO-2-ETHYLHEXANOIC ACID-->3-AMINOHEPTANE |
