HuagongsheHuagongshe Chemistry Print Report · For research reference only
2-Tridecanone
3-TRIDECANONE · METHYL UNDECYL KETONE · FEMA 3388 · Tridecan-2-one · Tridecanone-2 · 2-TRIDECANONE FOR SYNTHESIS 250 G · 2-Tridecane · Tridecanon-2
Identifiers & Physical Properties
| CAS No. | 593-08-8 |
|---|---|
| Molecular formula | C13H26O |
| Average molar mass | 198.34 g/mol |
| Monoisotopic mass | 198.19836545 g/mol |
| SMILES | CCCCCCCCCCCC(C)=O |
| InChIKey | CYIFVRUOHKNECG-UHFFFAOYSA-N |
| PubChem CID | 11622 |
| ChEMBL | CHEMBL480097 |
| ChEBI | CHEBI:77928 |
| EC No. | 209-784-0 |
| DTXSID | DTXSID4022070 |
Chemical & Physical Properties
| XLogP | 5.2 |
|---|---|
| Topological polar surface area | 17.1 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 1 |
| Rotatable bonds | 10 |
| Heavy atoms | 14 |
| Formal charge | 0 |
| Complexity | 129 |
| Density | 0.8217 at 86 °F (NTP, 1992) - Less dense than waterwill float0.817-0.8230.822 g/mL at 25 °C (lit.) |
| Solubility | less than 1 mg/mL at 73 °F (NTP, 1992)soluble in alcohol, propylene glycol and oilsinsoluble in water(in ethanol) |
| Flash point | 225 °F (NTP, 1992)>230 °F |
| Boiling point | 505 °F at 760 mmHg (NTP, 1992)134.00 °C. @ 10.00 mm Hg162 °C (15 mmHg)134 °C/10 mmHg (lit.) 263 °C (lit.) |
| Melting point | 86.1 °F (NTP, 1992)29 °C24-27 °C (lit.) |
| Vapor pressure | 1 mmHg at 188.2 °F20 mmHg at 298.0 °F (NTP, 1992) |
| Refractive index | 1.432-1.438n20/D 1.435(lit.) |
| Physical Description | 2-tridecanone is a white crystalline solid. (NTP, 1992)White solid[CAMEO] Light yellow crystalline solid[Aldrich MSDS]white to waxy mass or crystalline leaves with a milky, herbaceous, slightly spicy odour |
| Kovats Retention Index | 14671481147614911480147714751479147814741470148214851484.4150514971497.31499152714941496151214951467.315071808181418051810180617901813184217961791181617711817179718151799 |
| FEMA | 3388 | 2-TRIDECANONE |
| FLAVIS Number | 07.103 | Tridecan-2-one |
| Storage conditions | Sealed in dry,Room Temperature |
| Physical state | powder to lump to clear liquid |
| Color | White or Colorless to Light orange to Yellow |
| Odor | at 10.00 % in dipropylene glycol. fatty waxy dairy milky coconut nutty herbal earthy |
| Odor type | waxy |
| Biological source | synthetic |
| JECFA Number | 298 |
| BRN | 1757402 |
| Henry's law constant | 4.6×10-3 mol/(m3Pa) at 25℃, Gharagheizi et al. (2012) |
| Stability | Stable. Combustible. Incompatible with strong oxidizing agents. |
| Major applications | cleaning productscosmeticsfood and beveragespersonal care |
| Cosmetics Ingredients Functions | PERFUMING |
| InChI | 1S/C13H26O/c1-3-4-5-6-7-8-9-10-11-12-13(2)14/h3-12H2,1-2H3 |
| InChIKey | CYIFVRUOHKNECG-UHFFFAOYSA-N |
| SMILES | CCCCCCCCCCCC(C)=O |
| LogP (partition coefficient) | 5.16 |
| CAS DataBase Reference | 593-08-8(CAS DataBase Reference) |
| Substances Added to Food (formerly EAFUS) | 2-TRIDECANONE |
| EWG's Food Scores | 1 |
| FDA UNII | 5Q35VHX26K |
| NIST Chemistry Reference | 2-Tridecanone(593-08-8) |
| EPA Substance Registry System | 2-Tridecanone (593-08-8) |
| UNSPSC Code | 12352200 |
| NACRES | NA.24 |
| GHS pictogram | GHS09 |
| Signal word | Warning |
| GHS hazard statements | H410-H400 |
| GHS precautionary statements | P273 |
| Hazard symbols | N |
| Risk statements (R) | 50 |
| Safety statements (S) | 23-24/25-61 |
| UN transport number | UN 3077 9/PG 3 |
| Water hazard class (WGK) | 2 |
| TSCA inventory status | TSCA listed |
| Hazard class | 9Aquatic Acute 1Aquatic Chronic 1 |
| Packing group | III |
| Customs code | 29141900 |
| Storage class | 11 - Combustible Solids |
| Limited quantities | 5.0 kg (11 lbs) (solid) |
| Excepted quantities | Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L) |
Safety & Regulations
| GHS classification | WarningH400 (96.3%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]H410 (97.6%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]P273, P391, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1596 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Regulatory information | Chemical: 2-TridecanoneRegulation (EC) No 1831/2003 (amended)2-Tridecanone: Does not have an individual approval but may be used under an appropriate group standard |
| Fire hazards | This chemical is combustible. (NTP, 1992) |
| Hazards summary | Safe when used as a flavoring agent in food[JECFA] May cause irritation[Aldrich MSDS] See 2-Undecanone. |
| Reactive group | Ketones |
| Reactivity Profile | Ketones, such as 2-TRIDECANONE, are 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 of the ketone. Ketones react with reducing agents such as hydrides, alkali metals, and nitrides to produce flammable gas (H2) and heat. Ketones are incompatible with isocyanates, aldehydes, cyanides, peroxides, and anhydrides. They react violently with aldehydes, HNO3, HNO3 + H2O2, and HClO4. |
| Air and Water Reactions | Insoluble in water. |
| Hazard Classes and Categories | Aquatic Acute 1 (96.3%)Aquatic Chronic 1 (97.6%) |
| Fire fighting | Fires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992) |
Applications & Uses
Occurrence
Reported found in coconut and palm oils; also in the oil of Schizandra nigra Max. (Matsubusa). Also reported found in American cranberry, rabbiteye blueberry, raspberry, other types of ginger, blue cheeses, cheddar cheese, Swiss cheese, Camembert cheese, Gruyere cheese, Limburger cheese, parmesan cheese, other cheeses, grapefruit juice, fejoia fruit, onion, shallot, leek, chive, ginger, butter, milk, cream, milk powder, roast chicken, chicken fat, cooked beef and mutton, pork liver, hop oil, cognac, rum, coconut meat, mango, rice, corn oil, wort, dried bonito, mountain papaya and maté.
Uses
2-Tridecanone was used to study the impact of soil amendments in onion bulbs.
General Description
White crystalline solid.
Preparation & Synthesis
Preparation
By heating a mixture of lauric acid and acetic acid over thorium oxide at 450°C.