基本情報
- 標準SMILES
CCCCCCCCCCCC(C)=O- InChIKey
CYIFVRUOHKNECG-UHFFFAOYSA-N- 分子式
- C13H26O
- 平均分子量
- 198.34 g/mol
- 単同位体質量
- 198.19836545
名称と識別子
- 優先名称
- 2-Tridecanone
- IUPAC
- tridecan-2-one
- 現地名
- 2-トリデカノン
- 英語名
- 2-Tridecanone
- 分子式
- C13H26O
- 分子量
- 198.34
名称と別名
名称をさらに表示
データベース識別子
- CAS
593-08-8- PubChem CID
- 11622
- DTXSID
DTXSID4022070- ChEMBL
CHEMBL480097- ChEBI
CHEBI:77928- UNII
- 5Q35VHX26K
- EC Number
- 209-784-0
- Nikkaji
- J94.924H
物性
構造計算による物性
- XLogP
- 5.2
- 極性表面積
- 17.1 Ų
- 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
実験および物理化学的性質
Density
0.8217 at 86 °F (NTP, 1992) - Less dense than water; will float
0.817-0.823
Solubility
less than 1 mg/mL at 73 °F (NTP, 1992)
soluble in alcohol, propylene glycol and oils; insoluble in water
(in ethanol)
Boiling Point
505 °F at 760 mmHg (NTP, 1992)
134.00 °C. @ 10.00 mm Hg
162 °C (15 mmHg)
Melting Point
86.1 °F (NTP, 1992)
29 °C
Physical Description
2-tridecanone is a white crystalline solid. (NTP, 1992)
White solid; [CAMEO] Light yellow crystalline solid; [Aldrich MSDS]
Solid
white to waxy mass or crystalline leaves with a milky, herbaceous, slightly spicy odour
Kovats Retention Index
1467;1481;1476;1491;1480;1480;1477;1475;1476;1479;1475;1476;1478;1474;1470;1482;1475;1477;1485;1484.4
1505;1497;1497.3;1497;1499;1491;1499;1527;1494;1496;1527;1512;1495;1496;1494;1494;1467.3;1480;1495;1507
1808;1814;1805;1810;1806;1790;1813;1813;1842;1796;1791;1816;1771;1817;1814;1797;1815;1816;1799;1810
物理化学的性質
- 融点
- 24 · 24-27 °C (lit.)
- 沸点
- 134 °C/10 · 134 °C/10 mmHg (lit.) 263 °C (lit.)
- 比重(密度)
- 0.822 g/mL · 0.822 g/mL at 25 °C (lit.)
- 屈折率
- 20 · n20/D 1.435(lit.)
- FEMA
- 3388 · 3388 | 2-TRIDECANONE
- 闪点
- 230 °F · >230 °F
- 貯蔵温度
- Sealed in dry,Room Temperature
- 外見
- powder to lump to clear liquid
- 色
- White or Colorless to Light orange to Yellow
- 臭い (Odor)
- 10 %。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 · 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 · 298
- BRN
- 1757402 · 1757402
- Henry's Law Constant
- 4.6 · 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
- 5.16 · 5.16
- CAS データベース
- 593 · 593-08-8(CAS DataBase Reference)
- NISTの化学物質情報
- 2 · 2-Tridecanone(593-08-8)
- EPAの化学物質情報
- 2 · 2-Tridecanone (593-08-8)
化学的性質
化学的特性2-Tridecanone has a warm, oily, herbaceous odor reminiscent of nut.
安全と法規制
GHS分類
GHS Classification
Warning
H400 (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.
危険有害性情報
Regulatory Information
Chemical: 2-Tridecanone
Regulation (EC) No 1831/2003 (amended)
2-Tridecanone: Does not have an individual approval but may be used under an appropriate group standard
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.
安全と保護具
First Aid
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 area; take 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 used; if 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)
Nonfire Spill Response
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)
毒性情報
Toxicity 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. 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.
法規制情報
Regulatory Information
Chemical: 2-Tridecanone
Regulation (EC) No 1831/2003 (amended)
2-Tridecanone: Does not have an individual approval but may be used under an appropriate group standard
安全データ
- wgk
- 2
- tsca
- TSCA listed
- ridadr
- UN 3077 9/PG 3
- hs_code
- 29141900
- risk_code
- 50
- 化審法
- (2)-542
- hazard_code
- N
- safety_code
- 23-24/25-61
- hazard_class
- 9
- packing_group
- III
- Hazard Classifications
- Aquatic Acute 1Aquatic Chronic 1
- ストレージクラス
- 11 - Combustible Solids
化学と産業
薬理情報
用途と製造
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
応用分野
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.
調製方法
製造方法By heating a mixture of lauric acid and acetic acid over thorium oxide at 450°C.
上流・下流製品情報
上流原料
下流製品
補足説明
定義ChEBI: A methyl ketone that is tridecane in which the methylene hydrogens at position 2 are replaced by an oxo group.
関連反応
関連ノート
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