3-Pentanedione
2,3-Pentanedione
CAS: 600-14-6
Molecular Formula: C5H8O2
3-Pentanedione - Names and Identifiers
| Name | 2,3-Pentanedione |
| Synonyms | NSC 7613 CCRIS 2946 BRN 1699638 FEMA No. 2841 3-Pentanedione 2,3-Pentadione 2,3-pentandione Acetylpropionyl UNII-K4WBE45SCM CH3C(O)C(O)C2H5 Acetyl propionyl 2,3-Pentanedione Acethylpropionyl 2,3-PENTANEDITHIOL Acetylpropionyl (VAN) Acetyl propionyl (natural) Natural 2,3-Pentanedione 4-01-00-03660 (Beilstein Handbook Reference) |
| CAS | 600-14-6 |
| EINECS | 209-984-8 |
| InChI | InChI=1/C5H8O2/c1-3-5(7)4(2)6/h3H2,1-2H3 |
| InChIKey | TZMFJUDUGYTVRY-UHFFFAOYSA-N |
3-Pentanedione - Physico-chemical Properties
| Molecular Formula | C5H8O2 |
| Molar Mass | 100.12 |
| Density | 0.957 g/mL at 25 °C (lit.) |
| Melting Point | -52 °C (lit.) |
| Boling Point | 110-112 °C (lit.) |
| Flash Point | 66°F |
| JECFA Number | 410 |
| Water Solubility | 60 g/L (15 ºC) |
| Solubility | 60g/l |
| Vapor Presure | 28.5 hPa (20 °C) |
| Appearance | Liquid |
| Color | very deep green-yellow |
| Exposure Limit | NIOSH: TWA 9.3 ppb; STEL 31 ppb |
| BRN | 1699638 |
| PH | 4 (H2O) |
| Storage Condition | 2-8°C |
| Stability | Stable. Highly flammable - store cool. Incompatible with strong oxidizing agents, reducing agents, strong bases. |
| Explosive Limit | 1.8-10.9%(V) |
| Refractive Index | n20/D 1.404(lit.) |
| Physical and Chemical Properties | Yellow-green oily liquid. melting point -52 ℃ boiling point 108 ℃ relative density 0.9565 refractive index 1.4014 soluble in water, ethanol, ether, acetone. |
| Use | Used as a raw material for food flavor, gelatin hardener, photo adhesive, etc |
3-Pentanedione - Risk and Safety
| Risk Codes | R11 - Highly Flammable R36/37/38 - Irritating to eyes, respiratory system and skin. |
| Safety Description | S16 - Keep away from sources of ignition. S26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S36 - Wear suitable protective clothing. S37/39 - Wear suitable gloves and eye/face protection |
| UN IDs | UN 1224 3/PG 2 |
| WGK Germany | 1 |
| RTECS | SA1850000 |
| FLUKA BRAND F CODES | 9-23 |
| TSCA | Yes |
| HS Code | 29141990 |
| Hazard Class | 3 |
| Packing Group | II |
| Toxicity | LD50 orally in Rabbit: 3000 mg/kg LD50 dermal Rabbit > 2500 mg/kg |
3-Pentanedione - Nature
Open Data Verified Data
yellow liquid. Slightly sweet taste, soluble in water.
Last Update：2024-01-02 23:10:35
3-Pentanedione - Preparation Method
Open Data Verified Data
obtained by condensation of hydroxyacetone with hexanal under acidic catalysis.
Last Update：2022-01-01 10:08:03
3-Pentanedione - Use
Open Data Verified Data
has been widely used in food flavor and daily chemical flavor. Usually, the dosage of seasoning essence is 0. 3 mg/kg; The dosage of baked food essence can reach 9.6mg/kg. It is used as soap essence, detergent essence, perfume essence, cream essence, etc.
Last Update：2022-01-01 10:08:04
3-Pentanedione - Safety
Open Data Verified Data
rat acute oral LD50:2.6~3. 4g/kg, rabbit percutaneous LD50>2.5g/kg. Under the closed condition, the sample was smeared on the skin of the rabbit for 1 day, and moderate irritation was found. Its 4% Vaseline preparation for human closed skin contact test, found no product irritation and sensitization.
Last Update：2022-01-01 10:08:04
3-Pentanedione - Reference Information
| FEMA | 2841 | 2,3-PENTANEDIONE |
| LogP | -0.85 |
| NIST chemical information | Information provided by: webbook.nist.gov (external link) |
| EPA chemical information | Information provided by: ofmpub.epa.gov (external link) |
| properties | 2, 3-pentanone is a yellow-green oily liquid. It has sweet white, cream, caramel aroma, and has a nut base aroma. There is a slightly sweet smell of quinone, diluted with cream smell. It is slightly soluble in water and soluble in organic fluxes such as ethanol. Easy dimerization, oxidation, reduction, addition, and condensation reactions can occur. It can be decomposed by potassium permanganate and converted into α-hydroxy acid by interaction with sodium hydroxide. |
| use | 2, 3-pentanedione can be used as a spice for food flavors, gelatin hardener, photo binder, etc. Our GB 2760-86 stipulates that edible spices are allowed to be used. Mainly used to prepare chocolate and cream flavors. It exists naturally: in coffee, beer, laum, whisky, red wine, white wine. It is found in the essential oil of Finnish pine. GB 2760-1996 provisions are allowed to use edible spices. Mainly used to prepare chocolate and cream flavors. my country's GB 2760-86 stipulates that it is allowed to use edible spices. Mainly used to prepare chocolate and cream flavors. used as raw materials for food flavors, gelatin hardener, photo binder, etc. GB 2760-1996 regulations are allowed to use edible flavors. Mainly used to prepare chocolate and cream flavors. Spices, etc. |
| content analysis | determined by method 1 (hydroxylamine method) in aldehyde and ketone determination method (OT-7). The sample amount taken is 400mg. The equivalent factor (e) in the calculation is 25.03. Or by gas chromatography (GT-10-4) with non-polar column method. |
| toxicity | GRAS(FEMA). |
| usage limit | FEMA(mg/kg): soft drink 0.60; Cold drink 3.3; Candy 5.9; Baked food 9.6; Pudding 0.28; Decorative layer 0.30. Moderate limit (FDA § 172.515,2000). |
| Preparation method | Artificial synthesis can be obtained by oxidizing methyl acetone with excess sodium nitrite and dilute hydrochloric acid in the presence of hydroxylamine hydrochloride, protected by nitrogen. |
| production method | natural products exist in essential oils such as finnish pine. artificial synthesis can be obtained by oxidizing methyl acetone with excess sodium nitrite and dilute hydrochloric acid in the presence of hydroxylamine hydrochloride. In the presence of hydroxylamine hydrochloride, under the protection of nitrogen, use excess sodium nitrite and dilute hydrochloric acid to oxidize methyl acetone. |
| spontaneous combustion temperature | 265°C |
| toxic substance data | information provided by: pubchem.ncbi.nlm.nih.gov (external link) |
Last Update：2024-04-09 21:04:16
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