4-メチルオクタン酸
4-メチルオクタン酸 · 4-メチル-n-オクタン酸 · (±)-4-メチルオクタン酸 · FEMA 3575 · HIRCINOIC ACID · 4-METHYLCAPRYLIC ACID · (4S)-4-methyloctanoate · 4-Methyl-n-octanoic Acid
識別子と物理属性
| CAS No. | 54947-74-9 |
|---|---|
| 分子式 | C9H18O2 |
| 平均分子量 | 158.24 g/mol |
| 単同位体質量 | 158.13067982 g/mol |
| SMILES | CCCCC(C)CCC(=O)O |
| InChIKey | LEGGANXCVQPIAI-UHFFFAOYSA-N |
| PubChem CID | 62089 |
| ChEBI | CHEBI:179879 |
| EC No. | 259-404-2 |
| DTXSID | DTXSID70866453 |
| 現地名 | 4-メチルオクタン酸 |
化学・物理的性質
| XLogP | 3 |
|---|---|
| 極性表面積 | 37.3 |
| 水素結合供与体数 | 1 |
| 水素結合受容体数 | 2 |
| 回転可能結合数 | 6 |
| 重原子数 | 11 |
| 形式電荷 | 0 |
| 複雑度 | 110 |
| 脂質 | Fatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Branched fatty acids [FA0102] |
| SpringerMaterials Properties | Density |
| 香料 | Fragrance Ingredient (4-Methyloctanoic acid) -> IFRA transparency List |
| 食品添加物 | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 密度 | 0.900-0.908 (20 °C/20 °C)0.91 g/mL at 25 °C(lit.) |
| 香味料 | EU Flavoring substances |
| 溶解度 | (in ethanol)Chloroform (Slightly), DMSO (Sparingly), Ethyl Acetate (Slightly) |
| 沸点 | 149 °C (22 mmHg)149 °C22 mm Hg(lit.) |
| 屈折率 | 1.433-1.440n20/D 1.433(lit.) |
| Physical Description | clear, colourless liquid with a goat, costus, mutton odour |
| 融点 | -29.5°C (estimate) |
| FEMA | 3575 | 4-METHYLOCTANOIC ACID |
| 引火点 | >230 °F |
| 貯蔵条件 | Sealed in dry,Room Temperature |
| pKa（酸解離定数） | 4.78±0.10(Predicted) |
| 外観・状態 | clear liquid |
| 色 | Colorless to Light yellow to Light orange |
| 臭い | プロピレングリコール中10.00%。脂肪質のワックス状のかび臭いプラスチック乳製品のクリーミーなミルク |
| においのタイプ | 脂肪の多い |
| 由来生物 | synthetic |
| JECFA Number | 271 |
| BRN | 1755426 |
| 主な用途 | フレーバーそして香料 |
| InChI | 1S/C9H18O2/c1-3-4-5-8(2)6-7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11) |
| InChIKey | LEGGANXCVQPIAI-UHFFFAOYSA-N |
| SMILES | CCCCC(C)CCC(O)=O |
| LogP（分配係数） | 3.25 |
| CAS データベース | 54947-74-9(CAS DataBase Reference) |
| NISTの化学物質情報 | 4-Methyloctanoic acid(54947-74-9) |
| EPAの化学物質情報 | 4-Methyloctanoic acid (54947-74-9) |
化学的特性
4-Methyloctanoic acid has a fatty, musty, plastic odor. This compound is also reported to have a goat, costus, mutton odor
安全性と法規制
| GHS 分類 | This chemical does not meet GHS hazard criteria for 0.1% (2 of 1470) of reports.DangerH314 (99.9%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1470 reports by companies from 7 notifications to the ECHA C&L Inventory. |
|---|---|
| 規制情報 | Chemical: Octanoic acid, 4-methyl-Regulation (EC) No 1831/2003 (amended)Octanoic acid, 4-methyl-: Does not have an individual approval but may be used under an appropriate group standard |
| その他の安全情報 | Evaluation - Chemicals that are unlikely to require further regulation to manage risks to environment |
| Hazard Classes and Categories | Skin Corr. 1A (99.9%) |
| 水環境危害等級（WGK） | 1 |
| TSCA 収載状態 | TSCA listed |
| 輸送番号（UN） | UN 3265 8/PG 3 |
| 税関コード | 2915 90 70 |
| 危険文句（R） | 34-36/37/38-21/22 |
| 化審法 | (2)-608 |
| 消防法 | 危-4-3-III |
| 危険表示 | C,Xi,Xn |
| 安全措置（S） | 26-36/37/39-45 |
| 危険等級 | 8Eye Dam. 1Skin Corr. 1B |
| 包装等級 | III |
| 貯蔵分類 | 8A - Combustible corrosive hazardous materials |
用途
説明
4-Methyloctanoic acid, also known as Hircinoic Acid, presents as a colorless to pale-yellow oil. It is slightly soluble in chloroform, DMSO and ethyl acetate. Store in a tightly closed container in a dry and well-ventilated place. Containers which are opened must be carefully resealed and kept upright to prevent leakage. This substance is stable under recommended storage conditions. 4-Methyloctanoic Acid is incompatible with strong oxidizing agents as well as strong bases. This chemical causes severe skin burns and eye damage.
天然物の起源
Reported found in cooked mutton fat, raw and cooked mutton, lamb, and blue, cheddar, parmesan, provolone and romano cheeses
一般的な説明
4-Methyloctanoic acid is a branched fatty acid commonly used in the flavor and fragrance industries. This compound gives sweaty and goaty flavors to the mutton meat and goat′s milk cheese, respectively.