2-Methylbutanal (HCID 7284)

概要

2-methylbutanal is a methylbutanal in which the methyl substituent is at position 2. It has a role as a volatile oil component, a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a methylbutanal and a 2-methyl-branched fatty aldehyde.

名称と識別子

優先名称: 2-Methylbutanal
IUPAC: 2-methylbutanal
現地名: 2-メチルブチルアルデヒド
英語名: 2-Methylbutyraldehyde
分子式: C5H10O
分子量: 86.13

名称と別名

2-Methylbutyraldehyde2-METHYLBUTANAL96-17-32-FormylbutaneButanal, 2-methyl-Butyraldehyde, 2-methyl-Methylethylacetaldehydealpha-MethylbutanalMethyl ethyl acetaldehydealpha-MethylbutyraldehydeFEMA No. 2691DTXSID2021818

名称をさらに表示

2-メチルブチルアルデヒド2-エチルプロピオンアルデヒド2-メチルブタナール2-エチルプロパナール2-メチルブタナ-ル2‐メチルブチルアルデヒド2-メチルブチルアルデヒド, 95%Butanal,2-methyl-α-MethylbutanalFEMA 26912-Methyl-1-butanal2-methyl-butyraldehydsec-C4H9CHO2-methyl-butana

47H597M1YYNSC-77077DTXCID201818CHEBI:16182RefChem:476009202-485-62-Ethylpropanal2-Methylbutyric aldehyde

データベース識別子

CAS: 57456-98-1、96-17-3
PubChem CID: 7284
DTXSID: DTXSID2021818
ChEMBL: CHEMBL2270060
ChEBI: CHEBI:16182
UNII: 47H597M1YY
EC Number: 202-485-6
Nikkaji: J35.111C

物性

構造計算による物性

XLogP: 1.1
極性表面積: 17.1 Å²
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: 41.2

実験および物理化学的性質

Chemical Classes · 2 件

Other Classes -> Aldehydes

Flammable agents - 3rd degree

FragrancesFragrance Ingredient (2-Methylbutyraldehyde) -> IFRA transparency List

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Density0.799-0.804

Flavoring AgentsEU Flavoring substances

Solubility(in ethanol)

物理化学的性質

融点: -67.38 °C · -67.38°C (estimate)
沸点: 90 · 90-92 °C (lit.)
比重(密度): 0.806 g/mL · 0.806 g/mL at 20 °C 0.804 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.3919(lit.)
FEMA: 2691 · 2691 | 2-METHYLBUTYRALDEHYDE
闪点: 40 °F · 40 °F
貯蔵温度: 2 · 2-8°C
溶解性: soluble in Chloroform, Methanol
外見: 液体
色: 無色透明
臭い (Odor): 1 %。かび臭いココア · ジプロピレングリコール中1.00%。かび臭いココアフェノールコーヒーナッツっぽいモルティ発酵した脂肪アルコール
においのタイプ: ココア
爆発限界(explosive limit): 1.3 · 1.3-13%(V)
由来生物: synthetic
水溶解度: 水、エーテル、アルコールに溶ける。
JECFA Number: 254 · 254
BRN: 1633540 · 1633540
Henry's Law Constant: 2.5 · 2.5×10-2 mol/(m3Pa) at 25℃, Brockbank (2013)
主な用途: フレーバーそして香料
化粧品成分の機能: 香料
InChI: 1S/C5H10O/c1-3-5(2)4-6/h4-5H,3H2,1-2H3
InChIKey: BYGQBDHUGHBGMD-UHFFFAOYSA-N
SMILES: [H]C(=O)C(C)CC
LogP: 1.23 at · 1.23 at 25℃
CAS データベース: 96 · 96-17-3(CAS DataBase Reference)
NISTの化学物質情報: 2 · Butanal, 2-methyl-(96-17-3)
EPAの化学物質情報: 2 · 2-Methylbutanal (96-17-3)

化学的性質

化学的特性2-Methylbutyraldehyde has a powerful, choking odor with a peculiar cocoa and coffee-like flavor when diluted. This compound is also reported to have a sweet, slightly fruity, chocolate-like taste.

安全と法規制

GHS分類

GHS Classification · 6 件

Danger

H225 (> 99.9%): Highly Flammable liquid and vapor [Danger Flammable liquids]

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 1820 reports by companies from 18 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Danger

H225: Highly Flammable liquid and vapor [Danger Flammable liquids]

危険有害性情報

Regulatory Information · 6 件

Chemical: Butanal, 2-methyl-

Regulation (EC) No 1831/2003 (amended)

Butanal, 2-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Butanal, 2-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: 20-03-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/11627

Butanal, 2-methyl-: Does not have an individual approval but may be used under an appropriate group standard

The 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.)

Fire Hazards· HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames.

Health Hazards· May cause toxic effects if inhaled or absorbed through skin.

Hazards SummaryA mild to severe eye and mild to moderate skin irritant; [RTECS] Safe when used as a flavoring agent in food; [JECFA] An eye irritant; [Acros Organics MSDS] See Butyraldehyde.

DOT ID and Guide3371 129

DOT Hazard Classification · 4 件

2-Methylbutanal

UN3371

Class 3 Flammable and combustible liquid (49 eCFR § 173.120)

PG II: the degree of danger presented by the material is medium

安全と保護具

Accidental Release Measures · 2 件

· CALL 911. Then call emergency response telephone number on shipping paper. If shipping paper not available or no answer, refer to appropriate telephone number listed on the inside back cover.

· ELIMINATE all ignition sources (no smoking, flares, sparks or flames) from immediate area.

First AidGeneral First Aid:

Exposure Control and Personal Protection· Wear positive pressure self-contained breathing apparatus (SCBA).

Isolation and EvacuationImmediate precautionary measure

Emergency Response Planning GuidelinesCAUTION: The majority of these products have a very low flash point. Use of water spray when fighting fire may be inefficient.

毒性情報

Toxicity DataLC50 (rat) = 14,000 ppm/4hr

安全データ

F: 10-23
wgk: 1
tsca: TSCA listed
rtecs: ES3400000
ridadr: UN 3371
hs_code: 29121900
risk_code: 11-36-43-36/37
化審法: (2)-494
消防法: 危-4-1-II
hazard_code: F,Xi
safety_code: 16-26-36-39-36/37
hazard_class: 3
packing_group: II
Hazard Classifications: Aquatic Chronic 2Eye Irrit. 2Flam. Liq. 2Skin Sens. 1STOT SE 3
ストレージクラス: 3 - Flammable liquids

化学と産業

薬理情報

Cellular LocationsCytoplasm

用途と製造

UsesUsed as flavoring agent or adjuvant; [FDA]

U.S. Production2023: 8,500,000 - <25,000,000 lb

Industry UsesIntermediate

Use Classification · 3 件

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

General Manufacturing Information · 2 件

All Other Basic Organic Chemical Manufacturing

Butanal, 2-methyl-: ACTIVE

応用分野 · 6 件

用途有機合成原料、香料原料。

用途溶剤、食品添加物(香料、香辛料)

説明2-Methylbutyraldehyde has a powerful, choking odor with a peculiar cocoa and coffee-like flavor when diluted. It has a sweet, slightly fruity, chocolate-like taste. May be prepared by oxidation of sec-butylcarbinol isolated from fermented fusel oil; the dl-form from sec-butyl magnesium bromide and formaldehyde; by reduction of methylethylacetic acid.

天然物の起源Reported found in apple juice, berries, grapes, papaya, peach, kohlrabi, onion, leek, peas, potato, bell pepper, tomato, peppermint and spearmint oil, breads, cheeses, milk, egg, fatty and lean fish, meats, beer, cognac, rum, cocoa, coffee, tea, filberts, peanuts, pecans, oat flakes, soybean, olive, passion fruit, plum, beans, mushrooms, trassi, macadamia nut, tamarind, cardamom, rice, quince, lovage leaf, pumpkin, sweet corn, laurel, malt, clary sage, truffle, clam, scallops, squid, Chinese quince and Roman chamomile oil, black currant and Swiss cheese.

使用2-Methylbutyraldehyde is used for lift in woody and cocoa topnote complexes. And also used in cocoa, coffee, wine and nut flavors for lift.

一般的な説明2-Methylbutyraldehyde has been identified as one of the important flavor compounds in barley crystal malts, baked potatoes, whole milk powder (WMP).

調製方法

製造方法By oxidation of sec-butylcarbinol isolated from fermented fusel oil; the dl-form from sec-butyl magnesium bromide and formaldehyde; by reduction of methylethylacetic acid