基本情報
- 標準SMILES
CCCCCC(=O)CC- InChIKey
RHLVCLIPMVJYKS-UHFFFAOYSA-N- 分子式
- C8H16O
- 平均分子量
- 128.21 g/mol
- 単同位体質量
- 128.12011513
名称と識別子
- 優先名称
- 3-Octanone
- IUPAC
- octan-3-one
- 現地名
- 3-オクタノン
- 英語名
- 3-Octanone
- 分子式
- C8H16O
- 分子量
- 128.21
名称と別名
名称をさらに表示
データベース識別子
- CAS
106-68-3- PubChem CID
- 246728
- DTXSID
DTXSID3041954- ChEMBL
CHEMBL2269087- ChEBI
CHEBI:80946- UNII
- 79173B4107
- EC Number
- 203-423-0
- Nikkaji
- J3.245J
物性
構造計算による物性
- XLogP
- 2.3
- 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
- 5
- 重原子数
- 9
- 形式電荷
- 0
- 複雑度
- 76
物理化学的性質
- 融点
- -23 °C · -23 °C
- 沸点
- 167 · 167-168 °C (lit.)
- 比重(密度)
- 0.822 g/mL · 0.822 g/mL at 25 °C (lit.)
- 蒸気圧
- 2.67 hPa · 2.67hPa at 20℃
- FEMA
- 2803 · 2803 | 3-OCTANONE
- 屈折率
- 20 · n20/D 1.415(lit.)
- 闪点
- 115 °F · 115 °F
- 貯蔵温度
- Flammables area
- 溶解性
- 2.6 g/リットル · 2.60g/リットル
- 外見
- liquid
- 色
- Colorless to Light yellow
- 臭い (Odor)
- フルーティーな香り
- においのタイプ
- ハーブ
- 由来生物
- synthetic
- 水溶解度
- 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)
- 主な用途
- フレーバーそして香料
- 化粧品成分の機能
- 香料
- 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
- CAS データベース
- 106 · 106-68-3(CAS DataBase Reference)
- NISTの化学物質情報
- 3 · 3-Octanone(106-68-3)
- EPAの化学物質情報
- Ethyl amyl ketone (106-68-3)
化学的性質
化学的特性3-Octanone has a strong, penetrating, fruity odor reminiscent of lavender.
安全と法規制
安全データ
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- RH1485000
- ridadr
- UN 2271
- 毒性
- skn-rbt 500 mg/24H MOD FCTXAV 12,715,74
- hs_code
- 29141900
- risk_code
- 10-36/37/38-36
- 化審法
- (2)-544
- 消防法
- 危-4-2-III
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36-39-16
- hazard_class
- 3
- packing_group
- III
- Hazard Classifications
- Flam. Liq. 3Skin Irrit. 2
- ストレージクラス
- 3 - Flammable liquids
- 有毒物質データの
- 106-68-3(Hazardous Substances Data)
化学と産業
応用分野
用途ラベンダー香水の成分、キノコとチーズの香味料
説明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.
天然物の起源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.
使用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.
一般的な説明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.
調製方法
製造方法By heating propionic and caproic acids over thorium oxide or by oxidation of ethyl amyl carbinol (3-octanol) (Arctander, 1969).
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