기본 정보
- 표준 SMILES
CCCCCC(=O)CC- InChIKey
RHLVCLIPMVJYKS-UHFFFAOYSA-N- 분자식
- C8H16O
- 평균 분자량
- 128.21 g/mol
- 단동위원소 질량
- 128.12011513
이름 및 식별자
- 우선 이름
- 3-Octanone
- IUPAC
- octan-3-one
- 현지명
- 3-옥타논
- 영어명
- 3-Octanone
- 분자식
- C8H16O
- 분자량
- 128.21
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
106-68-3- PubChem CID
- 246728
- DTXSID
DTXSID3041954- ChEMBL
CHEMBL2269087- ChEBI
CHEBI:80946- UNII
- 79173B4107
- EC Number
- 203-423-0
- Nikkaji
- J3.245J
물성
구조 계산 물성
- XLogP
- 2.3
- 극성 표면적
- 17.1 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 9
- 형식 전하
- 0
- 복잡도
- 76
물리화학적 성질
- 녹는점
- -23 °C · -23 °C
- 끓는 점
- 167 · 167-168 °C (lit.)
- 밀도
- 0.822 g/mL · 0.822 g/mL at 25 °C (lit.)
- 증기압
- 2.67 hPa · 2.67hPa at 20℃
- FEMA
- 2803 · 2803 | 3-OCTANONE
- 굴절률
- 20 · n20/D 1.415(lit.)
- 인화점
- 115 °F · 115 °F
- 저장 조건
- Flammables area
- 용해도
- 2.6 g/L · 2.60g/L
- 물리적 상태
- liquid
- 색상
- 무색~연황색
- 냄새
- 과일향
- 냄새 유형
- 약초
- 생물학적 소스
- synthetic
- 수용성
- 0.7 g/L · 0.7g/L
- Merck
- 14 · 14,6753
- JECFA Number
- 290 · 290
- BRN
- 1700021 · 1700021
- Henry's Law Constant
- 4.3 · 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
- 2.9 at · 2.9 at 32℃ and pH7
- NIST
- 3 · 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
안전 데이터
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- RH1485000
- ridadr
- UN 2271
- 독성
- skn-rbt 500 mg/24H MOD FCTXAV 12,715,74
- HS 번호
- 29141900
- risk_code
- 10-36/37/38-36
- hazard_code
- Xi
- safety_code
- 26-36-39-16
- 포장분류
- III
- 위험 등급
- 3
- 기존화학 물질
- KE-26666
- 위험 참고 사항
- Irritant
- Hazard Classifications
- Flam. Liq. 3Skin Irrit. 2
- 스토리지 클래스
- 3 - Flammable liquids
- 유해 물질 데이터
- 106-68-3(Hazardous Substances Data)
화학 및 산업
응용 분야
개요3-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.
출처Reported 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.
용도3-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 설명A 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 방법
By heating propionic and caproic acids over thorium oxide or by oxidation of ethyl amyl carbinol (3-octanol) (Arctander, 1969).
상·하류 제품 정보
상류 원료
하류 제품
공급사50 곳
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