Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
2-트리데카논
2-트리데카논 · 2-트라이드카논 · 3-TRIDECANONE · METHYL UNDECYL KETONE · FEMA 3388 · Tridecan-2-one · Tridecanone-2 · 2-TRIDECANONE FOR SYNTHESIS 250 G
식별자 및 물리적 특성
| CAS No. | 593-08-8 |
|---|---|
| 분자식 | C13H26O |
| 평균 분자량 | 198.34 g/mol |
| 단동위원소 질량 | 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 |
| 현지명 | 2-트리데카논 |
화학 및 물리적 성질
| XLogP | 5.2 |
|---|---|
| 극성 표면적 | 17.1 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 1 |
| 회전 가능 결합 수 | 10 |
| 무거운 원자 수 | 14 |
| 형식 전하 | 0 |
| 복잡도 | 129 |
| 밀도 | 0.8217 at 86 °F (NTP, 1992) - Less dense than waterwill float0.817-0.8230.822 g/mL at 25 °C (lit.) |
| 용해도 | less than 1 mg/mL at 73 °F (NTP, 1992)soluble in alcohol, propylene glycol and oilsinsoluble in water(in ethanol) |
| 인화점 | 225 °F (NTP, 1992)>230 °F |
| 끓는 점 | 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.) |
| 녹는점 | 86.1 °F (NTP, 1992)29 °C24-27 °C (lit.) |
| 증기압 | 1 mmHg at 188.2 °F20 mmHg at 298.0 °F (NTP, 1992) |
| 굴절률 | 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 |
| 저장 조건 | Sealed in dry,Room Temperature |
| 물리적 상태 | powder to lump to clear liquid |
| 색상 | White or Colorless to Light orange to Yellow |
| 냄새 | 디프로필렌 글리콜 중 10.00%. 지방 밀랍 유제품 우유빛 코코넛 견과류 허브 흙맛 |
| 향취 유형 | 밀랍같은 |
| 생물학적 소스 | synthetic |
| JECFA Number | 298 |
| BRN | 1757402 |
| 헨리 상수 | 4.6×10-3 mol/(m3Pa) at 25℃, Gharagheizi et al. (2012) |
| 안정성 | 안정적인. 타기 쉬운. 강한 산화제와 호환되지 않습니다. |
| 주요 응용 | 청소용품화장품음식 및 음료개인 위생 관리 |
| 화장품 원료 기능 | 향수 |
| 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(분배 계수) | 5.16 |
| NIST | 2-Tridecanone(593-08-8) |
| EPA | 2-Tridecanone (593-08-8) |
화학적 성질
2-Tridecanone has a warm, oily, herbaceous odor reminiscent of nut.
안전 및 규제
| GHS 분류 | 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. |
|---|---|
| 규제 정보 | 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 |
| 화재 위험 | This chemical is combustible. (NTP, 1992) |
| 유해성 요약 | Safe when used as a flavoring agent in food[JECFA] May cause irritation[Aldrich MSDS] See 2-Undecanone. |
| 반응성 그룹 | 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%) |
| 소화 | Fires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992) |
| 응급 처치 | 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) |
| 비화재 누출 대응 | 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) |
| 유해 작용 | Neurotoxin - Acute solvent syndrome |
| 독성 요약 | 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. |
| 수질 위해 등급(WGK) | 2 |
| TSCA 등재 상태 | TSCA listed |
| 운송 번호(UN) | UN 3077 9/PG 3 |
| 관세 코드 | 29141900 |
| 위험 문구(R) | 50 |
| 위험 표시 | N |
| 안전 문구(S) | 23-24/25-61 |
| 포장분류 | III |
| 위험 등급 | 9Aquatic Acute 1Aquatic Chronic 1 |
| 기존화학 물질 | KE-34162 |
| 저장 분류 | 11 - Combustible Solids |
용도
출처
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.
용도
2-Tridecanone was used to study the impact of soil amendments in onion bulbs.
일반 설명
White crystalline solid.
제조 및 합성 방법
제조 방법
By heating a mixture of lauric acid and acetic acid over thorium oxide at 450°C.