3-ヘプタノン
3-ヘプタノン · ブチルエチルケトン · エチルブチルケトン · ヘプタン-3-オン · N-ブチルエチルケトン · ３ヘプタノン · エチル-n-ブチルケトン · ノルマル‐ブチルエチルケトン
識別子と物理属性
| CAS No. | 106-35-4 |
|---|---|
| 分子式 | C7H14O |
| 平均分子量 | 114.19 g/mol |
| 単同位体質量 | 114.10446507 g/mol |
| SMILES | CCCCC(=O)CC |
| InChIKey | NGAZZOYFWWSOGK-UHFFFAOYSA-N |
| PubChem CID | 7802 |
| ChEBI | CHEBI:50139 |
| EC No. | 203-388-1 |
| DTXSID | DTXSID2047438 |
| 現地名 | 3-ヘプタノン |
化学・物理的性質
| XLogP | 1.8 |
|---|---|
| 極性表面積 | 17.1 |
| 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 | 4 |
| 重原子数 | 8 |
| 形式電荷 | 0 |
| 複雑度 | 66.8 |
| 物質分類 | Flammable agents - 2nd degree |
| 脂質 | Fatty Acyls [FA] -> Oxygenated hydrocarbons [FA12] |
| Solvents | Solvents -> Ketones (<C12) |
| SpringerMaterials Properties | Boiling point |
| 香料 | Fragrance Ingredient (3-Heptanone) -> IFRA transparency List |
| 臭い | GREEN ODORPowerful, fruity odorジプロピレングリコール中1.00%。力強い緑の脂肪の多いフルーティー |
| 味 | MELON, BANANA FLAVOR |
| 食品添加物 | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 密度 | 0.818 (USCG, 1999) - Less dense than waterwill float0.8183 at 20 °C/4 °CBulk density: 6.8 lb/galRelative density (water = 1): 0.80.813-0.8180.820.818 g/mL at 25 °C (lit.) |
| 香味料 | EU Flavoring substances |
| Viscosity | 0.84 cP at 20 °C |
| Color/Form | Clear liquidColorless liquid |
| 融点 | -39 °C (lit.) |
| 沸点 | 146-149 °C (lit.) |
| 蒸気圧 | 1.4 at 25 °C (quoted, Verschueren, 1983) |
| FEMA | 2545 | 3-HEPTANONE |
| 屈折率 | n20/D 1.408(lit.) |
| 引火点 | 106 °F |
| 貯蔵条件 | Flammables area |
| 溶解度 | 4.3g/リットル3.3g/L(20℃) |
| 外観・状態 | 液体 |
| 色 | やや黄色く澄んでいる |
| においのタイプ | 緑 |
| 由来生物 | synthetic |
| JECFA Number | 285 |
| BRN | 506161 |
| ヘンリー定数 | 4.38 x 10-4(atmm3/mol) at 37 °C (static headspace-GC, Bylaite et al., 2004) |
| 誘電率 | 12.9(22℃) |
| 安定性 | 安定。可燃性。強酸化剤、強塩基、強還元剤とは相容れない。空気と接触すると、保管中に過酸化物が形成される場合があります - 不活性ガス内で保管してください。 |
| 化粧品成分の機能 | 香料 |
| InChI | 1S/C7H14O/c1-3-5-6-7(8)4-2/h3-6H2,1-2H3 |
| InChIKey | NGAZZOYFWWSOGK-UHFFFAOYSA-N |
| SMILES | CCCCC(=O)CC |
| LogP（分配係数） | 1.97 |
| CAS データベース | 106-35-4(CAS DataBase Reference) |
| NISTの化学物質情報 | 3-Heptanone(106-35-4) |
| EPAの化学物質情報 | 3-Heptanone (106-35-4) |
化学的特性
3-Heptanone has a fruity, green, fatty, sweet, ethereal, powerful odor and a melon, banana favor.
安全性と法規制
| GHS 分類 | WarningH226: Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P261, P264+P265, P271, P280, P303+P361+P353, P304+P340, P305+P351+P338, P317, P337+P317, P370+P378, P403+P235, and P501 (click each P-code to see the statement)This chemical does not meet GHS hazard criteria for < 0.1% (1 of 1754) of reports.H226 (> 99.9%): Flammable liquid and vapor [Warning Flammable liquids] |
|---|---|
| 規制情報 | Chemical: 3-Heptanone3-Heptanone: Does not have an individual approval but may be used under an appropriate group standardThe New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.) |
| 輸送ラベル（DOT） | Flammable Liquid |
| 火災危険 | Special Hazards of Combustion Products: Irritating vapors and toxic gases, such as carbon dioxide and carbon monoxide, may be formed when involved in fire. (USCG, 1999)Flammable. Above 46 °C explosive vapour/air mixtures may be formed. |
| 火災の可能性 | PROBLEM OF FLAMMABILITY SHOULD NOT BE GREAT UNLESS MATERIAL IS HANDLED @ ELEVATED TEMP.BEFORE HEAT IS APPLIED FOR PURPOSE OF WELDING OR CUTTING A VESSEL THAT HAS CONTAINED KETONES, THE VESSEL SHOULD BE EMPTIED & PURGED TO REMOVE EVERY TRACE OF FLAMMABLE MATERIAL. |
| 健康有害性 | Short term exposure can cause irritation of eyes, nose, throat and lungs. High concentrations may cause headache, dizziness or unconsciousness. (USCG, 1999) |
| 有害性の概要 | Inhalation of high concentrations can cause CNS depressionA skin, eye, and respiratory tract irritant[ICSC] |
| 輸送番号・ガイド（DOT） | 1224 127 |
| FDA 要件 | 3-Heptanone is a food additive permitted for direct addition to food for human consumption as a synthetic flavoring substance and adjuvant in accordance with the following conditions: a) they are used in the minimum quantity required to produce their intended effect, and otherwise in accordance with all the principles of good manufacturing practice, and 2) they consist of one or more of the following, used alone or in combination with flavoring substances and adjuvants generally recognized as safe in food, prior-sanctioned for such use, or regulated by an appropriate section in this part. |
用途
説明
3-Heptanone has a powerful, green, fatty, fruity odor and a melon, banana flavor. Prepared from n-hept-2-one by hydration.
天然物の起源
Reported found in apple juice, banana, peach, pear, spearmint oil, Parmesan cheese, butter, cream, lean fsh, fsh oil, roasted chicken, cooked beef, coffee, peanut oil, pecan, yellow passion fruit, plumcot, beans, plum brandy, sesame seed, mango and cooked shrimps
使用
3-Heptanone is a seven carbon ketone with a "fruity" scent. It is often used as a perfume/fragrance industry and can also be applied as a solvent.
一般的な説明
Colorless odorless liquid with a mild fruity odor. Flash point 140°F.
製法・合成法
調製方法
EnBK is produced either by catalytic dehydrogenation of 3-heptanol or by hydrogenation of the mixed alcohol condensation product of propionaldehyde and methyl ethyl ketone. Commercial samples can be 95% pure.
製造方法
From n-hept-2-one by hydration.