4-Heptanone CAS 123-19-3
Introduction：Basic information about 4-Heptanone CAS 123-19-3, including its chemical name, molecular formula, synonyms, physicochemical properties, and safety information, etc.
4-Heptanone Basic informationDescription References
| Product Name: | 4-Heptanone |
| Synonyms: | (n-C3H7)2CO;4-Heptanon;4-Oxoheptane;Di-n-propylketon;Dipropylketon;dpk;Heptan-4-on;Heptan-4-one |
| CAS: | 123-19-3 |
| MF: | C7H14O |
| MW: | 114.19 |
| EINECS: | 204-608-9 |
| Product Categories: | ketone;Industrial/Fine Chemicals |
| Mol File: | 123-19-3.mol |
4-Heptanone Chemical Properties
| Melting point | -33 °C (lit.) |
| Boiling point | 145 °C (lit.) |
| density | 0.817 g/mL at 25 °C (lit.) |
| vapor density | 3.94 (vs air) |
| vapor pressure | 5.2 mm Hg ( 20 °C) |
| refractive index | n |
| FEMA | 2546 | 4-HEPTANONE |
| Fp | 120 °F |
| storage temp. | Store below +30°C. |
| solubility | H2O: insoluble |
| form | Liquid |
| color | Clear colorless to light yellow |
| Odor | at 10.00 % in dipropylene glycol. fruity cheese sweet cognac pineapple |
| Odor Type | fruity |
| biological source | synthetic |
| explosive limit | 1%(V) |
| Water Solubility | 4.6 g/L (20 ºC) |
| Merck | 14,3345 |
| JECFA Number | 287 |
| BRN | 1699049 |
| Specific Activity | 221-299nmol/min·mg |
| Exposure limits | TLV-TWA 235 mg/m3 (50 ppm) (NIOSH). |
| Dielectric constant | 12.6（17℃） |
| Stability: | Stable. Flammable. Incompatible with strong oxidizing agents, strong bases, strong reducing agents. |
| Cosmetics Ingredients Functions | PERFUMING |
| InChI | 1S/C7H14O/c1-3-5-7(8)6-4-2/h3-6H2,1-2H3 |
| InChIKey | HCFAJYNVAYBARA-UHFFFAOYSA-N |
| SMILES | CCCC(=O)CCC |
| LogP | 1.97 |
| CAS DataBase Reference | 123-19-3(CAS DataBase Reference) |
| NIST Chemistry Reference | 4-Heptanone(123-19-3) |
| EPA Substance Registry System | 4-Heptanone (123-19-3) |
Safety Information
| Hazard Codes | Xn |
| Risk Statements | 10-20/22-20-R20-R10-2017/10/20 |
| Safety Statements | 24/25-S24/25 |
| OEB | A |
| OEL | TWA: 50 ppm (235 mg/m3) |
| RIDADR | UN 2710 3/PG 3 |
| WGK Germany | 2 |
| RTECS | MJ5600000 |
| Autoignition Temperature | 430 °C |
| TSCA | TSCA listed |
| HazardClass | 3 |
| PackingGroup | III |
| HS Code | 29141900 |
| Storage Class | 3 - Flammable liquids |
| Hazard Classifications | Acute Tox. 4 Inhalation Flam. Liq. 3 |
| Hazardous Substances Data | 123-19-3(Hazardous Substances Data) |
| Toxicity | LD50 orally in Rabbit: 3021 mg/kg LD50 dermal Rabbit 4585 mg/kg |
| Description | 4-Heptanone is an organic ketone containing seven carbon atoms. It can be found in urine samples of human being. It arises from in vivo beta-oxidation of 2-ethylhexanoic acid (EHA) from plasticisers, which is similar to the formation of 3-heptanone from valproic acid. It is mainly used as the solvents of nitrocellulose, nitrocellulose paint and synthetic resin and as the raw materials of organic synthesis. It can also be used as a internal standard of gas chromatography-mass spectrometry for the analysis of 3-monochloro-1, 2-propane diol which is a potential carcinogen found in soy sauce. It can be synthesized during the reaction of 1-butanol over base catalysts such as MgO. |
| References | Walker V, and Mills GA. "Urine 4-heptanone: a beta-oxidation product of 2-ethylhexanoic acid from plasticisers. " Clinica Chimica Acta306.2(2001):51-61. Dayrit, F. M., and M. R. Niñonuevo. "Development of an analytical method for 3-monochloropropane-1,2-diol in soy sauce using 4-heptanone as derivatizing agent." Food Additives & Contaminants 21.3(2004):204-9. Plint, Neville, et al. "Catalysed synthesis of 4-heptanone from 1-butanol."Catalysis Today 49.1–3(1999):71-77. |
| Description | 4-Heptanone has a penetrating odor and burning taste. It is prepared by passing butyric acid over a wood coal at 425°C and then over cerium oxide at 500°C or over thorium oxide; also over manganese oxide at 400 - 425°C. |
| Chemical Properties | 4-Heptanone has a penetrating odor and burning taste. |
| Chemical Properties | 4-Heptanone is a colourless liquid. Sp.Gr. 0.82. B.P. 144℃.0.5% soluble in water, miscible with alcoholand oils. Powerful and diffusive ethereal-fruity, pungent odor, in dilution reminiscent of Pineapple-Strawberry. Fruity, Strawberry type flavor, but not reallysweet, and lacks naturalness. |
| Occurrence | Reported found in apple juice, papaya, pear, cabbage, baked potato, roasted peanut, chicken fat, coffee, bachang (Mangifera foetida L ) and rooibus tea (Aspalathius linearis) |
| Uses | Solvent for nitrocellulose, oils, resins,and polymers and in flavorings |
| Uses | Dipropyl ketone (DPK) is used as a solventin oils, resins, nitrocellulose, and polymers;and as a flavoring compound. |
| Uses | 4-Heptanone is used as a solvent for nitrocellulose as well as in organic synthesis. It is involved in the preparation of flavorings. It is used as an intermediate in the synthesis of active pharmaceutical ingredients. Further, it is used in paints and coatings. |
| Definition | ChEBI: 4-heptanone is a dialkyl ketone that is heptane in which the two methylene protons at position 4 have been replaced by an oxo group. It has a role as a biomarker, a human xenobiotic metabolite, a human urinary metabolite and a rat metabolite. It derives from a hydride of a heptane. |
| Preparation | By passing butyric acid over wood coal at 425°C and then over cerium oxide at 500°C or over thorium oxide; also over manganese oxide at 400 to 425°C. |
| Aroma threshold values | Detection: 8.2 to 41 ppb; aroma characteristics at 1.0%: sweet ethereal, banana fruity, pungent, green apple with cheese nuances. |
| Taste threshold values | Taste characteristics at 5 ppm: fruity, banana, green apple, blue cheese with nut-like nuances. |
| Synthesis Reference(s) | The Journal of Organic Chemistry, 59, p. 245, 1994 DOI: 10.1021/jo00080a042 |
| General Description | A colorless liquid with a pleasant odor. Insoluble in water and less dense than water. Flash point 120°F. Toxic by inhalation. A skin irritant. Used to make flavorings and as a solvent. |
| Air & Water Reactions | Flammable. Insoluble in water. |
| Reactivity Profile | 4-Heptanone is incompatible with the following: Oxidizers . |
| Health Hazard | Inhalation or contact with material may irritate or burn skin and eyes. Fire may produce irritating, corrosive and/or toxic gases. Vapors may cause dizziness or suffocation. Runoff from fire control or dilution water may cause pollution. |
| Health Hazard | Inhalation of DPK vapors can cause narcosisand irritation of the eyes and respiratory tract.Exposure to 4000 ppm for 4 hours was fatalto rats. This compound exhibited low to verylow oral toxicity in test animals. LD50 value, oral (rats): 3730 mg/kg. |
| Fire Hazard | Combustible liquid; flash point (closed cup)49°C (120°F); vapor density 3.9 (air = 1);vapor pressure 5.2 torr at 20°C (68°F); fireextinguishing agent: “alcohol” foam or waterspray. DPK forms explosive mixtures withair; LEL and UEL values have not beenreported. It is incompatible with strong acids,alkalies, and oxidizers.. |
| Biochem/physiol Actions | Taste at 5 ppm |
| Safety Profile | and skin contact. A skin and eye irritant. Flammable liquid when exposed to heat or flame; can react with oxidizing materials. To fight fire, use CO2, dry chemical, alcohol foam, fog, and mist. When heated to decomposition it emitsacrid smoke and fumes. See also KETONES. |
| Potential Exposure | High or repeated exposures maydamage the liver and kidney. Repeated contact can dry outthe skin, causing irritation and rash. |
| Metabolism | When 950 mg methyl amyl ketone/kg body weight was administered orally to rabbits, 40% was excreted as heptyl-2-glucuronide, and traces of the unchanged ketone were also found in the urine (Kamil, Smith & Williams, 1953). 2-Heptanone (methyl amyl ketone) was identified as being among the approximately 300 compounds present in the volatile constituents of urine from male and female subjects (Zlatkis & Liebich, 1971). |
| 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 dipropyl ketone you should be trainedon its proper handling and storage. Store in tightly closedcontainers in a cool, well-ventilated area away from oxidizers. Metal containers involving the transfer of this chemical should be grounded and bonded. Where possible,automatically pump liquid from drums or other storage containers to process containers. Drums must be equipped withself-closing valves, pressure vacuum bungs, and flamearresters. Use only nonsparking tools and equipment, especially when opening and closing containers of this chemical. Sources of ignition, such as smoking and open flames,are prohibited where this chemical is used, handled, orstored in a manner that could create a potential fire orexplosion hazard. Wherever this chemical is used, handled,manufactured, or stored, use explosion-proof electricalequipment and fittings |
| Shipping | This compound requires a shipping label of“FLAMMABLE LIQUID.” It falls in Hazard Class 3 andPacking Group II. |
| Purification Methods | Dry 4-pentanone with CaSO4, then distil it from P2O5 under nitrogen. [Beilstein 1 IV 3323.] |
| Incompatibilities | 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, getmedical attention. Give large quantities of water and inducevomiting. Do not make an unconscious person vomit. |
| Toxics Screening Level | The initial threshold screening level (ITSL) for dipropyl ketone is 250 μg/m3 based on an annual averaging time. |
| Waste Disposal | DPK is burned in a chemical incineratorequipped with an afterburner and scrubber. |
4-Heptanone Preparation Products And Raw materials
| Raw materials | Carbon Black-->Butyric Acid-->Thorium dioxide-->Cerium dioxide-->TRANS-3-HEPTENE-->3-Heptanone-->Butyraldehyde-->Propionaldehyde-->CIS-3-HEPTENE-->3-Heptene, 2-methyl- |
| Preparation Products | octamylamine-->4,4-DIMETHYL HEPTANE-->3-METHYL-4-HEPTANONE-->TRANS-3-HEPTENE-->4-Heptanone 2,4-dinitrophenyl hydrazone |
