1-ヘキサノール
1-ヘキサノール · ヘキサン-1-オール · ヘキシルアルコール · n-ヘキシルアルコール · ヘキサノール · n-ヘキサノール · nヘキシルアルコール · １ヘキサノル
識別子と物理属性
| CAS No. | 111-27-3 |
|---|---|
| 分子式 | C6H14O |
| 平均分子量 | 102.17 g/mol |
| 単同位体質量 | 102.10446507 g/mol |
| SMILES | CCCCCCO |
| InChIKey | ZSIAUFGUXNUGDI-UHFFFAOYSA-N |
| PubChem CID | 8103 |
| ChEMBL | CHEMBL14085 |
| ChEBI | CHEBI:87393 |
| EC No. | 203-852-3 |
| DTXSID | DTXSID8021931 |
| 現地名 | 1-ヘキサノール |
化学・物理的性質
| XLogP | 2 |
|---|---|
| 極性表面積 | 20.2 |
| 水素結合供与体数 | 1 |
| 水素結合受容体数 | 1 |
| 回転可能結合数 | 4 |
| 重原子数 | 7 |
| 形式電荷 | 0 |
| 複雑度 | 27.4 |
| 物質分類 | Flammable agents - 2nd degree |
| 脂質 | Fatty Acyls [FA] -> Fatty alcohols [FA05] |
| Solvents | Solvents -> Alcohols (<C12) |
| 化粧品 | SurfactantHydrotropeSolventAntifoaming |
| SpringerMaterials Properties | Activity |
| 香料 | Fragrance Ingredient (Hexyl alcohol) -> IFRA transparency List |
| LogP（分配係数） | log Kow = 2.03 |
| 臭い | Characteristicsweet alcoholpleasant甘い軽度。 |
| 味 | FATTY, FRUITYAROMATIC FLAVOR |
| 食品添加物 | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 密度 | 0.85 at 68 °F (USCG, 1999) - Less dense than waterwill float0.8153 at 25 °C/4 °C0.8082 at 35 °C/4 °CBulk density = 6.8 lb/galRelative density (water = 1): 0.820.816-0.8210.8204 @ 20°C0.814 g/mL at 25 °C (lit.) |
| 香味料 | EU Flavoring substances |
| 融点 | -52 °C (lit.) |
| 沸点 | 156-157 °C (lit.) |
| 蒸気密度 | 4.5 (vs air) |
| 蒸気圧 | 1 mm Hg ( 25.6 °C) |
| 屈折率 | n20/D 1.418(lit.) |
| FEMA | 2567 | HEXYL ALCOHOL |
| 引火点 | 140 °F |
| 貯蔵条件 | no restrictions. |
| 溶解度 | エタノール: 可溶(点灯)6g/L（25℃） |
| 外観・状態 | 液体 |
| pKa（酸解離定数） | 15.38±0.10(Predicted) |
| 色 | 無色透明 |
| においのタイプ | ハーブ |
| 臭気閾値 | 0.006ppm |
| 由来生物 | synthetic |
| 爆発限界 | 1.2-7.7%(V) |
| 比熱容量 | Cp(liquid): 2.35 J/(g·K), at 25℃ |
| JECFA Number | 91 |
| Merck | 14,4697 |
| BRN | 969167 |
| ヘンリー定数 | 7.6×10-1 mol/(m3Pa) at 25℃, Brockbank (2013) |
| 誘電率 | 13.3(24℃) |
| 安定性 | 安定。避けるべき物質には、強酸、強力な酸化剤が含まれます。可燃性。 |
| 化粧品成分の機能 | 消泡剤溶媒香料界面活性剤 - 洗浄界面活性剤 - ハイドロトロープ |
| InChI | 1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3 |
| InChIKey | ZSIAUFGUXNUGDI-UHFFFAOYSA-N |
| SMILES | CCCCCCO |
| LogP（分配係数） | 1.8 |
| 表面張力 | 24.511mN/m at 298.15K |
| CAS データベース | 111-27-3(CAS DataBase Reference) |
| NISTの化学物質情報 | 1-Hexanol(111-27-3) |
| EPAの化学物質情報 | 1-Hexanol (111-27-3) |
化学的特性
ヘキサノールは化学式C6H14Oで表される有機化合物でありアルコールの一種ですこの化合物は主に溶剤や香料の製造に使用されるほかいくつかの形態で存在しますヘキサノールには特に1ヘキサノールがよく知られており透明な液体でありながらも特有の臭いを持っています
化学的特性
1-Hexanol is a liquid at room temperature.The absolute perceived concentration has been reported as 0.01 ppm, and the recognition level is 0.09 ppm .
化学性质
ヘキサノールはその化学構造により独特の物理的性質を持ちます例えば沸点は約156°Cと比較的高くその蒸気圧は常温では低いため揮発性は控えめですまた密度は約0814gcm3で水よりも軽く多くの有機溶剤と混ざりやすい特性を持っています
安全性と法規制
| GHS 分類 | WarningH302: Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)H226 (34.3%): Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P264, P264+P265, P270, P280, P301+P317, P302+P352, P303+P361+P353, P305+P351+P338, P317, P321, P330, P337+P317, P362+P364, P370+P378, P403+P235, and P501 (click each P-code to see the statement) |
|---|---|
| 規制情報 | Chemical: 1-HexanolChemical: Hexanol1-Hexanol is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1-Hexanol are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 22-02-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/132651-Hexanol: HSNO Approval: HSR001167 Approved with controlsHexanol: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right. |
| その他の安全情報 | IMAP assessments - 1-Hexanol: Environment tier I assessment |
| 輸送ラベル（DOT） | Flammable Liquid |
| 火災危険 | Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:· HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames.Combustible. Above 63 °C explosive vapour/air mixtures may be formed. |
| 火災の可能性 | Flammable liquid when exposed to heat, sparks or flame. |
| 健康有害性 | Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:Liquid causes eye burns and skin irritation. Breathing vapors is not expected to cause systemic illness. (USCG, 1999)· May cause toxic effects if inhaled or absorbed through skin. |
| 有害性の概要 | May cause first degree burns after short exposure and second degree burns after longer contact[CHRIS] Undiluted 1-Hexanol is a mild irritant. Application of 0.2 ml to 27-28 volunteers caused no noticeable skin effects. 1-Hexanol caused corneal burns from which patients recovered within 48 hours. Ingestion can lead to symptoms of alcohol intoxication. [CHEMINFO] |
用途
解説
1-ヘキサノール,無色の液体．融点－44.6 ℃，沸点157.08 ℃．d254 0.8158．n25D 1.4161．エタノール，エーテルに易溶．森北出版「化学辞典（第2版）
用途
溶剤、防腐剤、医薬?香料その他有機合成原料,織物?皮革仕上剤
用途
医薬品原料、香料、有機合成原料
説明
Hexyl alcohol has a fruity odor and aromatic flavor. May be synthesized by reduction of n-caproic acid; the n-hexyl alcohol represents one of the 14 possible isomers of this alcohol.
天然物の起源
Reported found among the constituents of several essential oils and aromas: apple, strawberry, tea, violet (leaves and flowers), Java citronella, Bourbon geranium, lavender, lavandin, spike, Litsea zeylanica; also identified in bitter orange. Also reported found in over 300 natural sources including apples, banana, sweet and sour cherry, citrus peel oils and juice, kumquat peel oil, berries, guava, grapes, raisin, melon, papaya, peach, pear, pineapple, asparagus, kohlrabi, cabbage, celery, cucumber, lettuce, leek, garlic, raw and cooked potato, sauerkraut, tomato, bell pepper, ginger, mint oils, mustard, breads, cheeses, butter, milk, fatty fish, meats, cognac, whiskies, rum, cider, grape wines, coffee, tea, cocoa, peanut oil, pecans, soybeans, nuts, coconut meat and milk, avocado, olive, passion fruit, plum, beans, mushrooms, starfruit, mango, fenugreek, sesame seed oil, figs, kelp, cardamom, coriander, gin, rice, fruit brandies, prickly pear, licorice, lovage corn oil, endive, truffles and other sources
使用
1-Hexanol was examined as a perturbing agent on actomyosin ATPase and and was found to modulate the function of actomyosin motor via intermediate-specific structural perturbation.
一般的な説明
1-Hexanol is an organic alcohol, which has application in the synthesis of antiseptics, fragrances, perfumes, etc. It is also used as a component of plasticizers.
使用用途
ヘキサノールは、可塑剤の製造などで使用される溶剤や有機合成原料としての用途の他、界面活性剤や防腐剤、消毒剤、医薬、織物・皮革の仕上剤など、幅広く利用されています。嗅覚反応の研究において匂い物質として利用される他、芳香剤や香料の製造など、その匂いを利用した用途にも使用可能です。 特に3-ヘキサノールは、パイナップル等の植物の香りの原因となっており、風味を加える食品添加物として使用されます。化粧品にも、消泡剤・香料・溶剤・減粘剤等として配合されることがあります。
製法・合成法
調製方法
1-Hexanol is commercially prepared from the addition of ethylene to triethylaluminum followed by oxidation. It is also produced from natural products derived from coconut or palm oils.
製造方法
By reduction of n-caproic acid; the n-hexyl alcohol represents 1 of the 14 possible isomers of this alcohol
純化方法
The commercial material usually contains other alcohols which are difficult to remove. A suitable method is to esterify with hydroxybenzoic acid, recrystallise the ester and saponify. [Olivier Recl Trav Chim, Pays-Bas 55 1027 1936.] Drying agents include K2CO3 and CaSO4, followed by filtration and distillation. (Some decomposition to the olefin occurs when Al amalgam is used as drying agent at room temperature, even if the amalgam is removed prior to distillation.) If the alcohol is required anhydrous, the redistilled material can be refluxed with the appropriate alkyl phthalate or succinate, as described under Ethanol. [Beilstein 1 IV 1694.]