3-옥타논
3-옥타논 · 3-옥탄온 · Octan-3-One · ETHYL AMYL KETONE · EAK · FEMA 2803 · octan-3- · 3-OCTANONE
식별자 및 물리적 특성
| CAS No. | 106-68-3 |
|---|---|
| 분자식 | C8H16O |
| 평균 분자량 | 128.21 g/mol |
| 단동위원소 질량 | 128.12011513 g/mol |
| SMILES | CCCCCC(=O)CC |
| InChIKey | RHLVCLIPMVJYKS-UHFFFAOYSA-N |
| PubChem CID | 246728 |
| ChEMBL | CHEMBL2269087 |
| ChEBI | CHEBI:80946 |
| EC No. | 203-423-0 |
| DTXSID | DTXSID3041954 |
| 현지명 | 3-옥타논 |
화학 및 물리적 성질
| XLogP | 2.3 |
|---|---|
| 극성 표면적 | 17.1 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 1 |
| 회전 가능 결합 수 | 5 |
| 무거운 원자 수 | 9 |
| 형식 전하 | 0 |
| 복잡도 | 76 |
| 녹는점 | -23 °C |
| 끓는 점 | 167-168 °C (lit.) |
| 밀도 | 0.822 g/mL at 25 °C (lit.) |
| 증기압 | 2.67hPa at 20℃ |
| FEMA | 2803 | 3-OCTANONE |
| 굴절률 | n20/D 1.415(lit.) |
| 인화점 | 115 °F |
| 저장 조건 | Flammables area |
| 용해도 | 2.60g/L |
| 물리적 상태 | liquid |
| 색상 | 무색~연황색 |
| 냄새 | 과일향 |
| 향취 유형 | 약초 |
| 생물학적 소스 | synthetic |
| 용해도 | 0.7g/L |
| Merck | 14,6753 |
| JECFA Number | 290 |
| BRN | 1700021 |
| 헨리 상수 | 4.3×10-2 mol/(m3Pa) at 25℃, Brockbank (2013) |
| 주요 응용 | 향료 및 향 |
| 화장품 원료 기능 | 향수 |
| InChI | 1S/C8H16O/c1-3-5-6-7-8(9)4-2/h3-7H2,1-2H3 |
| InChIKey | RHLVCLIPMVJYKS-UHFFFAOYSA-N |
| SMILES | CCCCCC(=O)CC |
| LogP(분배 계수) | 2.9 at 32℃ and pH7 |
| NIST | 3-Octanone(106-68-3) |
| EPA | Ethyl amyl ketone (106-68-3) |
화학적 성질
3-Octanone has a strong, penetrating, fruity odor reminiscent of lavender.
안전 및 규제
| 수질 위해 등급(WGK) | 1 |
|---|---|
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | RH1485000 |
| 운송 번호(UN) | UN 2271 |
| 독성 | skn-rbt 500 mg/24H MOD FCTXAV 12,715,74 |
| 관세 코드 | 29141900 |
| 위험 문구(R) | 10-36/37/38-36 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26-36-39-16 |
| 포장분류 | III |
| 위험 등급 | 3Flam. Liq. 3Skin Irrit. 2 |
| 기존화학 물질 | KE-26666 |
| 위험 참고 사항 | Irritant |
| 저장 분류 | 3 - Flammable liquids |
| 유해 물질 데이터 | 106-68-3(Hazardous Substances Data) |
용도
개요
3-Octanone has a strong, penetrating, fruity odor reminiscent of lavender. It can be prepared by passing a mixture of vapors of caproic acid and acetic acid over ThO2 at 400°C, or by oxidation of d-ethyl n-amyl carbinol with chromates; another synthetic route is reported.
출처
Reported identified in the low-boiling fraction of the essential oil of lavender; also reported found in the essential oils of Lavandula vera (10%) and French lavender. Reported found in banana, bilberry, currants, guava, melon, blueberry, blackberry, strawberry jam, peas, fried potato, ginger, Mentha oils, thyme, cheeses, butter, fish, cooked meats, cognac, coffee, tea, roasted peanuts, pecan, soybean, olive, plum, beans, mushroom, wild marjoram, trassi, rice bran, litchi, calamus, buckwheat, rosemary, lemon balm, clary sage, rosemary, truffle, nectarine, anise hyssop and maté.
용도
3-Octanone can be produced by oxidation of 3-octanol or by heating propionic acid and caproic acid over thorium oxide. 3-Octanone is used as an ingredient in soaps, perfumes, lotions, and creams. It is also used as a flavoring agent in foods. U.S. production and importation of 3-octanone was estimated to be relatively low (,25,000 lb at a single site) in 2005 as data for 3-octanone were not included in the 2006 U.S. EPA Inventory Update Reporting database.
일반 설명
A clear colorless liquid with a pungent odor. Insoluble in water and partially soluble in alcohol. Flash point of 138°F. Vapors are denser than air and may have a narcotic effect in high concentrations. Used in making perfumes and as a solvent for nitrocellulose and vinyl resins.
제조 및 합성 방법
제조 방법
By heating propionic and caproic acids over thorium oxide or by oxidation of ethyl amyl carbinol (3-octanol) (Arctander, 1969).