基本情報
- 標準SMILES
CCC(C=O)CC- InChIKey
UNNGUFMVYQJGTD-UHFFFAOYSA-N- 分子式
- C6H12O
- 平均分子量
- 100.16 g/mol
- 単同位体質量
- 100.088815
概要
2-ethylbutyraldehyde appears as a clear colorless liquid. Less dense than water and insoluble in water. Vapors heavier than air.
名称と識別子
- 優先名称
- 2-Ethylbutyraldehyde
- IUPAC
- 2-ethylbutanal
- 現地名
- 2-エチルブチルアルデヒド
- 英語名
- 2-Ethylbutyraldehyde
- 分子式
- C6H12O
- 分子量
- 100.16
名称と別名
名称をさらに表示
データベース識別子
- CAS
97-96-1- PubChem CID
- 7359
- DTXSID
DTXSID3049380- ChEMBL
CHEMBL273782- ChEBI
CHEBI:173345- UNII
- 676JY5569P
- EC Number
- 202-623-5
- Nikkaji
- J35.112A
物性
構造計算による物性
- XLogP
- 1.5
- 極性表面積
- 17.1 Ų
- 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
- 3
- 重原子数
- 7
- 形式電荷
- 0
- 複雑度
- 46.1
実験および物理化学的性質
Solubility
miscible with alcohol, ether; soluble in water 1 ml in 50 ml
(in ethanol)
Boiling Point
116.00 to 117.00 °C. @ 760.00 mm Hg
117 °C
Physical Description
2-ethylbutyraldehyde appears as a clear colorless liquid. Less dense than water and insoluble in water. Vapors heavier than air.
Liquid
Liquid
colourless, mobile liquid with a pungent odour
物理化学的性質
- 融点
- -89 °C · -89°C
- 沸点
- 117 °C · 117 °C(lit.)
- 比重(密度)
- 0.814 g/mL · 0.814 g/mL at 25 °C(lit.)
- 屈折率
- 20 · n20/D 1.402(lit.)
- FEMA
- 2426 · 2426 | 2-ETHYLBUTYRALDEHYDE
- 闪点
- 70 °F · 70 °F
- 貯蔵温度
- Flammables area
- 外見
- clear liquid
- 色
- Colorless to Light yellow
- 臭い (Odor)
- 10 %。甘い緑のエーテルフルーティーココア · ジプロピレングリコール中10.00%。甘い緑のエーテルフルーティーココア
- においのタイプ
- 緑
- 水溶解度
- エーテルおよびアルコールに可溶。水にわずかに溶ける。
- JECFA Number
- 256 · 256
- BRN
- 1209330 · 1209330
- Henry's Law Constant
- 4 · 4.0×10-2 mol/(m3Pa) at 25℃, Yaws (2003)
- 安定性
- 安定していますが、空気に敏感です。可燃性。空気と爆発性混合物を容易に形成します。強塩基、強還元剤、酸化剤とは相容れない。
- InChI
- 1S/C6H12O/c1-3-6(4-2)5-7/h5-6H,3-4H2,1-2H3
- InChIKey
- UNNGUFMVYQJGTD-UHFFFAOYSA-N
- SMILES
- CCC(CC)C=O
- LogP
- 1.73 · 1.73
- CAS データベース
- 97 · 97-96-1(CAS DataBase Reference)
- EPAの化学物質情報
- 2 · Butanal, 2-ethyl- (97-96-1)
化学的性質
化学的特性2-Ethylbutyraldehyde has a pungent odor.
安全と法規制
GHS分類
GHS Classification
Danger
H225 (13.2%): Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1495 reports by companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
Chemical: Butanal, 2-ethyl-
Butanal, 2-ethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Butanal, 2-ethyl- 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)
Butanal, 2-ethyl-: 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
Excerpt from ERG Guide 130 [Flammable Liquids (Water-Immiscible / Noxious)]:
· HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames.
Health Hazards
Excerpt from ERG Guide 130 [Flammable Liquids (Water-Immiscible / Noxious)]:
· May cause toxic effects if inhaled or absorbed through skin.
Reactivity Profile
2-ETHYLBUTYRALDEHYDE is an aldehyde. Aldehydes are frequently involved in self-condensation or polymerization reactions. These reactions are exothermic; they are often catalyzed by acid. Aldehydes are readily oxidized to give carboxylic acids. Flammable and/or toxic gases are generated by the combination of aldehydes with azo, diazo compounds, dithiocarbamates, nitrides, and strong reducing agents. Aldehydes can react with air to give first peroxo acids, and ultimately carboxylic acids. These autoxidation reactions are activated by light, catalyzed by salts of transition metals, and are autocatalytic (catalyzed by the products of the reaction). The addition of stabilizers (antioxidants) to shipments of aldehydes retards autoxidation.
DOT Hazard Classification
2-Ethylbutyraldehyde
UN1178
Class 3 Flammable and combustible liquid (49 eCFR § 173.120)
PG II: the degree of danger presented by the material is medium
Peroxide Forming Chemical
2-Ethylbutanal
D*: Other compounds that may form peroxides
Bretherick's
https://cameochemicals.noaa.gov/chemical/672
Hazard Classes and Categories
Flam. Liq. 2 (13.2%)
Flammable agents - 3rd degree, Reactive agents - 1st degree
安全と保護具
Accidental Release Measures
· 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 Aid
Excerpt from ERG Guide 130 [Flammable Liquids (Water-Immiscible / Noxious)]:
General First Aid:
Isolation and Evacuation
Excerpt from ERG Guide 130 [Flammable Liquids (Water-Immiscible / Noxious)]:
Immediate precautionary measure
安全データ
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- ES2625000
- ridadr
- UN 1178
- hs_code
- 29121900
- risk_code
- 11-36/37/38
- 化審法
- (2)-494
- 消防法
- 危-4-2-III
- hazard_code
- F,Xi
- safety_code
- 16-26-36
- hazard_class
- 3
- packing_group
- II
- Hazard Classifications
- Eye Irrit. 2Flam. Liq. 2Skin Irrit. 2STOT SE 3
- ストレージクラス
- 3 - Flammable liquids
化学と産業
薬理情報
用途と製造
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
応用分野
用途有機合成原料。
天然物の起源Reported found in melon, French fried potato, wheaten bread, scallops, citrus fruits, white bread and maize.
使用2-Ethylbutyraldehyde has been used in the preparation of aldoximes using aqueous hydroxylamine.
一般的な説明A clear colorless liquid. Flash point 70°F. Less dense than water and insoluble in water. Vapors heavier than air.
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