イソバレルアルデヒド
イソバレルアルデヒド · 3-メチルブタナール · イソバレラール · イソバレリックアルデヒド · 3,3-ジメチルプロパナール · イソペンタナール · 3-メチルブチルアルデヒド · 3-メチルブタナル

識別子と物理属性
| CAS No. | 26140-47-6 |
|---|---|
| 分子式 | C5H10O |
| 平均分子量 | 86.13 g/mol |
| 単同位体質量 | 86.07316494 g/mol |
| SMILES | CC(C)CC=O |
| InChIKey | YGHRJJRRZDOVPD-UHFFFAOYSA-N |
| PubChem CID | 11552 |
| ChEMBL | CHEMBL18360 |
| ChEBI | CHEBI:16638 |
| EC No. | 209-691-5 |
| DTXSID | DTXSID1021619 |
| 現地名 | イソバレルアルデヒド |
化学・物理的性質
| XLogP | 1 |
|---|---|
| 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 | 2 |
| 重原子数 | 6 |
| 形式電荷 | 0 |
| 複雑度 | 39 |
| LogP(分配係数) | 1.31 |
| 臭い | Apple-like odorPOWERFUL PENETRATING, ACRID ODORジプロピレングリコール中0.10%。アルデヒドチョコレートピーチ脂肪臭 |
| 味 | AT VERY LOW LEVELS THE FLAVOR IS WARM, HERBACEOUS, SLIGHTLY FRUIT, AND NUT-LIKE |
| 密度 | 0.785 at 68 °F (USCG, 1999) - Less dense than waterwill float0.7977 g/cu cm at 20 °CRelative density (water = 1): 0.80.795-0.815 (20 °C/20 °C)0.803 g/mL at 25 °C (lit.) |
| Viscosity | 0.58 mPa.S at 20 °C0.725 mm²/s at 20 °C |
| Color/Form | Colorless liquid |
| 溶解度 | Slightly soluble in watersoluble in ethanol, ethyl etherMiscible with alcohol, etherSOL IN PROPYLENE GLYCOL AND OILSIn water, 1,400 mg/L at 20 °C14 mg/mL at 20 °CSolubility in water, g/100ml: 2 (poor)アルコール:混和性15g/l (20℃) |
| 引火点 | 55 °F (est.) (USCG, 1999)48 °F (9 °C) open cup-3 °C c.c.29 °F |
| 沸点 | 198.5 °F at 760 mmHg (USCG, 1999)92.5 °C90.00 to 93.00 °C. @ 760.00 mm Hg92-93 °C90 °C (lit.) |
| Decomposition | Disaster hazard: slightwhen heated, it emits acrid fumes. |
| 融点 | -60 °F (USCG, 1999)-51 °C-60 °C |
| 蒸気密度 | 2.96 (Air = 1)Relative vapor density (air = 1): 3.02.96 (vs air) |
| 蒸気圧 | 30 mm Hg ( 20 °C) |
| 屈折率 | n20/D 1.388(lit.) |
| FEMA | 2692 | 3-METHYLBUTYRALDEHYDE |
| 貯蔵条件 | 2-8°C |
| 外観・状態 | 液体 |
| 色 | 無色透明~薄黄色 |
| 比重 | 0.80 |
| においのタイプ | アルデヒド系 |
| 臭気閾値 | 0.0001ppm |
| 由来生物 | synthetic |
| 爆発限界 | 1.7-6.8%(V) |
| JECFA Number | 258 |
| Merck | 14,5229 |
| BRN | 773692 |
| ヘンリー定数 | 1.1×10-2 mol/(m3Pa) at 25℃, Bruneel et al. (2016) |
| 安定性 | 安定していますが、光と空気に敏感です。とても燃えやすい。空気と爆発性混合物を容易に形成します。強酸化剤、アルカリ、還元剤、空気とは相容れない。 |
| 化粧品成分の機能 | 香料香料 |
| InChI | 1S/C5H10O/c1-5(2)3-4-6/h4-5H,3H2,1-2H3 |
| InChIKey | YGHRJJRRZDOVPD-UHFFFAOYSA-N |
| SMILES | [H]C(=O)CC(C)C |
| LogP(分配係数) | 1.5 at 25℃ and pH7 |
| CAS データベース | 590-86-3(CAS DataBase Reference) |
| NISTの化学物質情報 | Butanal, 3-methyl-(590-86-3) |
| EPAの化学物質情報 | Isovaleraldehyde (590-86-3) |
化学的特性
Isovaleraldehyde is a colorless, low-solubility liquid with a pungent odor similar to that of apples.
安全性と法規制
| GHS 分類 | This chemical does not meet GHS hazard criteria for < 0.1% (1 of 1824) of reports.DangerH225 (> 99.9%): Highly Flammable liquid and vapor [Danger Flammable liquids]H317 (84.9%): May cause an allergic skin reaction [Warning Sensitization, Skin]H319 (> 99.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (85.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]H411 (83.6%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]P210, P233, P240, P241, P242, P243, P261, P264+P265, P271, P272, P273, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P333+P317, P337+P317, P362+P364, P370+P378, P391, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1824 reports by companies from 25 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Reported as not meeting GHS hazard criteria per 1 of 1824 reports by companies.There are 24 notifications provided by 1823 of 1824 reports by companies with hazard statement code(s).Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| 規制情報 | Chemical: Butanal, 3-methyl-Regulation (EC) No 1831/2003 (amended)Butanal, 3-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Butanal, 3-methyl- 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: 04-11-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/136203-Methylbutyraldehyde: 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.) |
用途
用途
合成着香料、香料
用途
風味料、香料、医薬など
天然物の起源
Reported found in over 180 natural sources including apple, banana, berries, grapes, peach, papaya, peach, kohlrabi, carrot, celery, leek, peas, potato, bell pepper, tomato, ginger, peppermint and spearmint oil, other Mentha oils, vinegar, breads, many cheeses, butter, milk, egg, fatty and lean fish, meats, hop oil, beer, cognac, sherry, rum, grape wines, cocoa, coffee, tea, filberts, peanuts, pecans, peanut butter, barley, oats, soybean, honey, avocado, mace, plum, beans, mushrooms, starfruit, mango, beetroot, cardamom, coriander seed, rice, lovage leaf, pumpkin, buckwheat, laurel, malt, clary sage, wort, elderberry, clam, scallops, crab, crayfish, okra, sapodilla, truffles, kiwifruit and other sources.
使用
Isovaleraldehyde is manufactured by oxidizing isoamyl alcohol with sodium perchromate and sulfuric acid. Isovaleraldehyde is present in essential oils of orange, peppermint, lemon, and other plants and fruits. Its main uses are as an artificial flavor additive and in perfumes.
一般的な説明
Colorless liquid with a weak suffocating odor. Floats on water. Produces an irritating vapor. It is a metabolite found in or produced by Saccharomyces cerevisiae.
製法・合成法
製造方法
By oxidation of isoamyl alcohol.