化工社化工社 化学情報印刷レポート · 研究参考用
2-トリデカノン
2-トリデカノン · メチルウンデシルケトン · トリデカン-2-オン · 3-TRIDECANONE · METHYL UNDECYL KETONE · FEMA 3388 · Tridecan-2-one · Tridecanone-2
識別子と物理属性
| CAS No. | 593-08-8 |
|---|---|
| 分子式 | C13H26O |
| 平均分子量 | 198.34 g/mol |
| 単同位体質量 | 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 |
| 現地名 | 2-トリデカノン |
化学・物理的性質
| XLogP | 5.2 |
|---|---|
| 極性表面積 | 17.1 |
| 水素結合供与体数 | 0 |
| 水素結合受容体数 | 1 |
| 回転可能結合数 | 10 |
| 重原子数 | 14 |
| 形式電荷 | 0 |
| 複雑度 | 129 |
| 密度 | 0.8217 at 86 °F (NTP, 1992) - Less dense than waterwill float0.817-0.8230.822 g/mL at 25 °C (lit.) |
| 溶解度 | less than 1 mg/mL at 73 °F (NTP, 1992)soluble in alcohol, propylene glycol and oilsinsoluble in water(in ethanol) |
| 引火点 | 225 °F (NTP, 1992)>230 °F |
| 沸点 | 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.) |
| 融点 | 86.1 °F (NTP, 1992)29 °C24-27 °C (lit.) |
| 蒸気圧 | 1 mmHg at 188.2 °F20 mmHg at 298.0 °F (NTP, 1992) |
| 屈折率 | 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 |
| 貯蔵条件 | Sealed in dry,Room Temperature |
| 外観・状態 | powder to lump to clear liquid |
| 色 | White or Colorless to Light orange to Yellow |
| 臭い | ジプロピレングリコール中10.00%。脂肪質のワックス状の乳製品、ミルキーなココナッツ、ナッツのようなハーブ、素朴な味わい |
| においのタイプ | ワックスっぽい |
| 由来生物 | synthetic |
| JECFA Number | 298 |
| BRN | 1757402 |
| ヘンリー定数 | 4.6×10-3 mol/(m3Pa) at 25℃, Gharagheizi et al. (2012) |
| 安定性 | 安定。可燃性。強力な酸化剤とは相容れない。 |
| 主な用途 | 洗浄剤化粧品食品および飲料パーソナルケア |
| 化粧品成分の機能 | 香料 |
| 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（分配係数） | 5.16 |
| CAS データベース | 593-08-8(CAS DataBase Reference) |
| NISTの化学物質情報 | 2-Tridecanone(593-08-8) |
| EPAの化学物質情報 | 2-Tridecanone (593-08-8) |
化学的特性
2-Tridecanone has a warm, oily, herbaceous odor reminiscent of nut.
安全性と法規制
| GHS 分類 | 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. |
|---|---|
| 規制情報 | 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 |
| 火災危険 | This chemical is combustible. (NTP, 1992) |
| 有害性の概要 | Safe when used as a flavoring agent in food[JECFA] May cause irritation[Aldrich MSDS] See 2-Undecanone. |
| 反応性グループ | 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%) |
| 消火 | Fires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992) |
| 応急処置 | EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.SKIN: IMMEDIATELY flood affected skin with water while removing and isolating all contaminated clothing. Gently wash all affected skin areas thoroughly with soap and water. If symptoms such as redness or irritation develop, IMMEDIATELY call a physician and be prepared to transport the victim to a hospital for treatment.INHALATION: IMMEDIATELY leave the contaminated areatake deep breaths of fresh air. If symptoms (such as wheezing, coughing, shortness of breath, or burning in the mouth, throat, or chest) develop, call a physician and be prepared to transport the victim to a hospital. Provide proper respiratory protection to rescuers entering an unknown atmosphere. Whenever possible, Self-Contained Breathing Apparatus (SCBA) should be usedif not available, use a level of protection greater than or equal to that advised under Protective Clothing.INGESTION: DO NOT INDUCE VOMITING. If the victim is conscious and not convulsing, give 1 or 2 glasses of water to dilute the chemical and IMMEDIATELY call a hospital or poison control center. Be prepared to transport the victim to a hospital if advised by a physician. If the victim is convulsing or unconscious, do not give anything by mouth, ensure that the victim's airway is open and lay the victim on his/her side with the head lower than the body. DO NOT INDUCE VOMITING. IMMEDIATELY transport the victim to a hospital. (NTP, 1992) |
| 非火災時の漏出対応 | SMALL SPILLS AND LEAKAGE: Should a spill occur while you are handling this chemical, FIRST REMOVE ALL SOURCES OF IGNITION, then you should dampen the solid spill material with 60-70% ethanol and transfer the dampened material to a suitable container. Use absorbent paper dampened with 60-70% ethanol to pick up any remaining material. Seal the absorbent paper, and any of your clothes, which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with 60-70% ethanol followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.STORAGE PRECAUTIONS: You should store this material under ambient temperatures. (NTP, 1992) |
| Personal Protective Equipment (PPE) | RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992) |
| 有害作用 | Neurotoxin - Acute solvent syndrome |
| 毒性の概要 | The existing information was reviewed by the independent Expert Panel for Fragrance Safety and supports the use of 2-Tridecanone as described in this safety assessment. Data from read-across analog 2-heptanone (CAS # 110-43-0) show that 2-tridecanone is not expected to be genotoxic and provide a calculated Margin of Exposure (MOE) greater than 100 for the repeated dose toxicity and reproductive toxicity endpoints. Data from read-across analog 2-heptanone (CAS # 110-43-0) show that there are no safety concerns for 2-tridecanone for skin sensitization under the current declared levels of use. The photoirritation/photoallergenicity endpoints were evaluated based on ultraviolet/visible (UV/Vis) spectra, and 2-tridecanone is not expected to be photoirritating/photoallergenic. The local respiratory toxicity endpoint was evaluated using the Threshold of Toxicological Concern (TTC) for a Cramer Class II material, and the exposure to 2-tridecanone is below the TTC (0.47 mg/day). |
| Environmental Fate/Exposure Summary | The existing information was reviewed by the independent Expert Panel for Fragrance Safety and supports the use of 2-Tridecanone as described in this safety assessment. It was found not to be Persistent, Bioaccumulative, and Toxic (PBT) as per the International Fragrance Association (IFRA) Environmental Standards, and its risk quotients, based on its current volume of use in Europe and North America (i.e., Predicted Environmental Concentration/Predicted No Effect Concentration [PEC/PNEC]), are less than 1. |
| 水環境危害等級（WGK） | 2 |
| TSCA 収載状態 | TSCA listed |
| 輸送番号（UN） | UN 3077 9/PG 3 |
| 税関コード | 29141900 |
| 危険文句（R） | 50 |
| 化審法 | (2)-542 |
| 危険表示 | N |
| 安全措置（S） | 23-24/25-61 |
| 危険等級 | 9Aquatic Acute 1Aquatic Chronic 1 |
| 包装等級 | III |
| 貯蔵分類 | 11 - Combustible Solids |
用途
天然物の起源
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.
使用
2-Tridecanone was used to study the impact of soil amendments in onion bulbs.
一般的な説明
White crystalline solid.
製法・合成法
製造方法
By heating a mixture of lauric acid and acetic acid over thorium oxide at 450°C.