2-Ethylbutyric acid (HCID 6915)

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

XLogP: 1.7
極性表面積: 37.3 Å²
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 · 2 件

1.68

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

物理化学的性質

融点: -16 · -16--13 °C (lit.)
沸点: 99 · 99-101 °C/18 mmHg (lit.)
比重(密度): 0.92 g/mL · 0.92 g/mL at 25 °C (lit.)
蒸気圧: 0.08 mm · 0.08 mm Hg ( 20 °C)
屈折率: 20 · n20/D 1.413(lit.)
FEMA: 2429 · 2429 | 2-ETHYLBUTYRIC ACID
闪点: 190 °F · 190 °F
貯蔵温度: 30 °C · Store below +30°C.
溶解性: 18 g/リットル · 18g/リットル
外見: clear liquid
酸解離定数(Pka): 4.751 · pKa: 4.751(25°C)
色: Colorless to Almost colorless
臭い (Odor): 10 %。酸味のあるフルーティーなウイスキー · プロピレングリコール中10.00%。酸味のあるフルーティーなウイスキードライベリー
PH: 3 · 3 (18g/l, H2O, 20℃)
爆発限界(explosive limit): 1.4 % · 1.4%(V)
においのタイプ: 酸性の
由来生物: synthetic
水溶解度: 18 g/L · 18g/L（20℃）
Merck: 14 · 14,3110
JECFA Number: 257 · 257
BRN: 1098634 · 1098634
Henry's Law Constant: 6.2 · 6.2×100 mol/(m3Pa) at 25℃, Duchowicz et al. (2020)
化粧品成分の機能: 香料
InChI: 1S/C6H12O2/c1-3-5(4-2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
InChIKey: OXQGTIUCKGYOAA-UHFFFAOYSA-N
SMILES: CCC(CC)C(O)=O
LogP: 1.68 · 1.68
CAS データベース: 88 · 88-09-5(CAS DataBase Reference)
NISTの化学物質情報: 2 · Butanoic acid, 2-ethyl-(88-09-5)
EPAの化学物質情報: 2 · 2-Ethylbutyric acid (88-09-5)

化学的性質

化学的特性2-Ethylbutyric acid has a rancid, oily-fruity, acidulous odor

安全と法規制

GHS分類

GHS Classification · 6 件

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 · 4 件

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 · 1 件

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 · 2 件

Acute Tox. 3 (97.3%)

Flammable liquids - Category 4

安全データ

wgk: 1
tsca: TSCA listed
rtecs: ET1400000
ridadr: UN 2810 6.1/PG 3
毒性: LD50 orally in Rabbit: 2200 mg/kg LD50 dermal Rabbit 478 mg/kg
hs_code: 29159080
risk_code: 21-36/37/38-34
化審法: (2)-608
消防法: 危-4-3-III
hazard_code: C,Xn
safety_code: 26-36/37/39-45-36
hazard_class: 8
packing_group: III
自然発火温度: 345 °C
Hazard Classifications: Acute Tox. 3 DermalEye Irrit. 2Skin Irrit. 2STOT RE 2 Oral
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

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 · 3 件

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 · 4 件

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

ジエチルマロン酸ぎ酸 2-エチル-1-ブタノール 2-エチルブチルアルデヒド 3-ペンタノール Boronic acid, (2-ethylbutyl)- (9CI)3-クロロペンタン 3-エチル-2-ペンタノン 2-エチル-2-アセチル酪酸エチルペンタン

下流製品

2-エチルブタン酸アリル 2-エチルブチルアミン 2,2-ジエチルグリシン

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2-エチル酪酸

基本情報

概要