基本情報
- CAS
624-41-9- 標準SMILES
CCC(C)COC(C)=O- InChIKey
XHIUFYZDQBSEMF-UHFFFAOYSA-N- 分子式
- C7H14O2
- 平均分子量
- 130.18 g/mol
- 単同位体質量
- 130.09937969
概要
2-methylbutyl acetate is the acetate ester of 2-methylbutan-1-ol. It has a role as a metabolite and a Saccharomyces cerevisiae metabolite. It is functionally related to a 2-methylbutan-1-ol.
名称と識別子
- 優先名称
- 2-Methylbutyl Acetate
- IUPAC
- 2-methylbutyl acetate
- 現地名
- 酢酸2-メチルブチル
- 英語名
- 2-Methylbutyl acetate
- 分子式
- C7H14O2
- 分子量
- 130.18
名称と別名
2-METHYLBUTYL ACETATE624-41-92-Methyl-1-butyl acetate2-methyl-1-butanol acetateAcetic acid 2-methylbutyl ester1-Butanol, 2-methyl-, acetate2-methylbutanol acetateFEMA No. 36441-Butanol, 2-methyl-, 1-acetate2-Methylbutyl acetate (natural)DTXSID2027254EINECS 210-843-8
名称をさらに表示
酢酸2-メチルブチル2-メチルブチルアセテ-ト1-ブタノル, 2-メチル-, アセテト酢酸 2-メチルブチル2-メチルブチル アセタート2-メチルブチル=アセタート2-メチル-1-ブタノールアセタート酢酸2-ﾒﾁﾙﾌﾞﾁﾙ ｱｾﾃｰﾄ2-methyl-1-butanoacetate2-methybutyl acetateFEMA 3644METHYL-2-BUTYL-ACETATEaceticacidmethylbutylesterIsoamyl Acetate Iso2-Methylbutylacetat
IY8732E0YCXHIUFYZDQBSEMF-UHFFFAOYSA-DTXCID207254CHEBI:505852-METHYLBUTYL ACETATE [FCC]2-METHYLBUTYL ACETATE [FHFI]2Methyl1butyl acetateRefChem:475998
データベース識別子
- CAS
物性
構造計算による物性
- XLogP
- 2.1
- 極性表面積
- 26.3 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 2
- 回転可能結合数
- 4
- 重原子数
- 9
- 形式電荷
- 0
- 複雑度
- 88.9
実験および物理化学的性質
SolventsSolvents -> Esters (<C12)
FragrancesFragrance Ingredient (2-Methylbutyl acetate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.872-0.877
Flavoring AgentsEU Flavoring substances
Solubility
soluble in fat; slightly soluble in water
(in ethanol)
Boiling Point
138.00 °C. @ 741.00 mm Hg
141 °C (720 mmHg)
Vapor Pressure
6.34 [mmHg]
4 mmHg
Refractive Index1.399-1.404
Physical Description
Liquid
Transparent liquid; [OECD SIDS: Primary Amyl Acetate (Mixed Isomers) - 2006] Colorless to pale yellow liquid with a fruity odor like bananas; [Charkit Chemical MSDS]
colourless to pale yellow liquid with an apple peel, banana odour
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
Warning
H226: Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Warning
H226 (> 99.9%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
危険有害性情報
Regulatory Information
Chemical: 1-Butanol, 2-methyl-, acetate
Regulation (EC) No 1831/2003 (amended)
1-Butanol, 2-methyl-, 1-acetate is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1-Butanol, 2-methyl-, 1-acetate 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)
2-methylbutyl acetate: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to human health
Hazards Summary
Safe when used as a flavoring agent in food; [JECFA] Primary Amyl Acetate: A reaction-process mixture containing 65% 1-pentyl acetate (CAS# 628-63-7) and 35% 2-methyl-1-butyl acetate (CAS# 624-41-9); No evidence of skin sensitization in human repeat-insult patch testing using 20% solution; Exposure to vapor by volunteers for 3-5 minutes causes transient throat irritation at 100 ppm, mild eye and nose irritation and severe throat irritation at 200 ppm, and throat, eye, and nose irritation, cough, marked nasal secretion, and mild fatigue at 900 ppm; In animal experiments, no clinical signs of toxicity and no mortality in rats exposed to concentrations up to 2,660 mg/m3 for 14 weeks or 6,384 for 13 weeks; No evidence of neurotoxicity in the 13-week inhalation study; Decreased CNS function in mice exposed to 21,280 mg/m3/20min; [OECD SIDS: Primary Amyl Acetate (Mixed Isomers) - 2006] May cause irritation; [Charkit Chemical MSDS] See n-Amyl acetate.
化学と産業
薬理情報
Cellular LocationsCytoplasm
用途と製造
Uses
Permitted for use as an inert ingredient in non-food pesticide products; [EPA] Used as flavoring agent or adjuvant; [FDA] Has been found in certain fruits and cooked foods; Only produced as a constituent of Primary Amyl Acetate, which is used as a direct solvent in automotive paints and clearcoats, to make pharmaceuticals, and may be used in cosmetics to enhance fragrance; [OECD SIDS: Primary Amyl Acetate (Mixed Isomers) - 2006]
Painting (Solvents) [Category: Paint]
U.S. Production2023: 1,000,000 - <5,000,000 lb
Consumer UsesFragrance
Industry UsesSolvent
Household ProductsInformation on 5 consumer products that contain 2-Methylbutyl acetate in the following categories is provided:
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing Information
Pharmaceutical and Medicine Manufacturing
1-Butanol, 2-methyl-, 1-acetate: ACTIVE
応用分野
説明2-Methylbutyl acetate has an apple peel and banana odor.
天然物の起源Reported found in apple, apple juice, pear, Scotch whiskey, white wine, Bantu beer, beer, cider, cocoa, fig, grape, melon, pineapple, plum, baked potato, rum, sherry, strawberry, wine, apricot, vinegar, sweet cherry, pimento berry, olive, rye bread, cognac, malt whiskey, rum, nectarines, mountain papaya and mango.
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