2-エチル酪酸
2-Ethylbutyric acid
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基本情報
- CAS
88-09-5- 標準SMILES
CCC(CC)C(=O)O- InChIKey
OXQGTIUCKGYOAA-UHFFFAOYSA-N- 分子式
- C6H12O2
- 平均分子量
- 116.16 g/mol
- 単同位体質量
- 116.08372962
概要
2-Ethylbutanoic acid is a branched-chain fatty acid.
名称と識別子
- 優先名称
- 2-Ethylbutyric acid
- IUPAC
- 2-ethylbutanoic acid
- 現地名
- 2-エチル酪酸
- 英語名
- 2-Ethylbutyric acid
- 分子式
- C6H12O2
- 分子量
- 116.16
名称と別名
2-ETHYLBUTYRIC ACID2-Ethylbutanoic acid88-09-5Diethylacetic acidButanoic acid, 2-ethyl-3-Pentanecarboxylic acidAcetic acid, diethyl-2-Ethyl butanoic acidButyric acid, 2-ethyl-alpha-Ethylbutyric acidalpha-Ethylbuytyric acidKyselina diethyloctova
名称をさらに表示
2-エチル酪酸α-エチル酪酸3-ペンタンカルボン酸2-エチルブタン酸ジエチル酢酸2エチルブチリックアシドFEMA 24292-ethylbutyricAceticacid,diethyl-(C2H5)2CHCOOH2-Ethylbutansαurediethyl-aceticaciDiethylessigsαure
FEMA No. 2429.alpha.-Ethylbutyric acidNSC 11765Kyselina diethyloctova [Czech]DTXSID2041418EINECS 201-796-4IDY8B990KEBRN 1098634
データベース識別子
- CAS
88-09-5- PubChem CID
- 6915
- DTXSID
DTXSID2041418- ChEMBL
CHEMBL184290- ChEBI
CHEBI:173424- UNII
- IDY8B990KE
- EC Number
- 201-796-4
- Nikkaji
- J3.213A
物性
構造計算による物性補完中
- XLogP
- 1.7
- 極性表面積
- 37.3 Ų
- 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
- 3
- 重原子数
- 8
- 形式電荷
- 0
- 複雑度
- 74.6
実験および物理化学的性質
Chemical ClassesOther Classes -> Organic Acids
LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Branched fatty acids [FA0102]
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (2-Ethylbutyric acid) -> IFRA transparency List
LogP
1.68
1.68
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.917-0.922
Flavoring AgentsEU Flavoring substances
Solubility
18 mg/mL at 20 °C
miscible with alcohol, ether; soluble in water 1 ml in 65 ml
(in ethanol)
Boiling Point
99.00 to 101.00 °C. @ 18.00 mm Hg
99 °C (18 mm Hg)
Melting Point
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
Danger
H311 (97.3%): Toxic in contact with skin [Danger Acute toxicity, dermal]
P262, P264, P264+P265, P270, P280, P302+P352, P305+P351+P338, P316, P321, P337+P317, P361+P364, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1653 reports by companies from 14 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Danger
H227: Combustible liquid [Warning Flammable liquids]
危険有害性情報
Regulatory Information
Chemical: Butanoic acid, 2-ethyl-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Status: Active Update: 13-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24720
2-Ethylbutyric acid: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
Safe when used as a flavoring agent in food; [JECFA] A reproductive/developmental oral study of rats produced increased kidney weights (without corresponding histopathology), no adverse effects on sexual organs or reproductive parameters, and decreased birth index with NOAEL's of 10 mg/kg/day in males, 50 mg/kg/day in females, 250 mg/kg/day for reproductive toxicity, and 50 mg/kg/day for developmental toxicity; [OECD SIDS] Dermal LD50 (rabbit) = 520 uL/kg; [RTECS] A mild skin, mucous membrane, and severe eye irritant; Harmful by skin absorption; [Acros Organics MSDS]
Hazard Classes and Categories
Acute Tox. 3 (97.3%)
Flammable liquids - Category 4
安全データ
- wgk
- 1
- tsca
- TSCA listed
化学と産業
薬理情報
Cellular LocationsCytoplasm
用途と製造
UsesUsed as a flavoring agent; [FDA] Used mainly as an intermediate; [OECD SIDS]
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing InformationButanoic acid, 2-ethyl-: ACTIVE
応用分野
用途有機合成原料。
用途DYES, PHARMACEUTICAL PRODUCTS, PLASTICIZING AGENTS (GESTIS (ACCESS ON JULY 2012))医薬品の合成原料として用いられる。(溶剤ポケットブック (1994))
天然物の起源Reported found in guava fruit, wheaten bread and cheeses (Parmesan, blue, cheddar, provolone, Romano and goat), apple, banana, grape, melon, papaya, peach, pineapple and more.
使用2-Ethylbutyric Acid is a flavoring agent that is a clear liquid, color- less, with a rancid odor. it is miscible in alcohol and ether, sparingly soluble in water, and is obtained by chemical synthesis.
調製方法
製造方法By catalytic oxidation of diethylacetaldehyde or by decarboxylation of diethylmalonic acid.
上流・下流製品情報
上流原料
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