基本情報
- 標準SMILES
CCOC(=O)CCC(=O)OCC- InChIKey
DKMROQRQHGEIOW-UHFFFAOYSA-N- 分子式
- C8H14O4
- 平均分子量
- 174.19 g/mol
- 単同位体質量
- 174.08920893
概要
Diethyl succinate is a fatty acid ester.
名称と識別子
- 優先名称
- Diethyl Succinate
- IUPAC
- diethyl butanedioate
- 現地名
- こはく酸ジエチル
- 英語名
- Diethyl succinate
- 分子式
- C8H14O4
- 分子量
- 174.19
名称と別名
DIETHYL SUCCINATE123-25-1Diethyl butanedioateEthyl succinateButanedioic acid, diethyl esterSuccinic acid diethyl ester1,4-diethyl butanedioateSuccinic acid, diethyl esterButanedioic acid, 1,4-diethyl esterDiethylester kyseliny jantaroveFEMA No. 2377DTXSID2038732
名称をさらに表示
こはく酸ジエチルジエチルスクシナートエチルスクシナートこはく酸エチルジエチル=スクシナートブタン二酸ジエチルジエチルサクシネトジエチルサクシネ-トこはく酸エチル(こはく酸ジエチル)ジエチルサクシネート1,4-ブタン二酸ジエチルCloriusBUTANEDIOIC ACID DIETHYL ESTERFEMA 2377Diethyl ester of butanedioic acid45993Diethyl succite
ELP55C13DRNSC-8875DTXCID0018732RefChem:571068204-612-07071-15-0DIETHYLSUCCINATEDiethyl ethanedicarboxylate
データベース識別子
- CAS
123-25-1- PubChem CID
- 31249
- DTXSID
DTXSID2038732- ChEMBL
CHEMBL369243- ChEBI
CHEBI:169507- UNII
- ELP55C13DR
- EC Number
- 204-612-0
- Nikkaji
- J21.267I
物性
構造計算による物性
- XLogP
- 1.2
- 極性表面積
- 52.6 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 4
- 回転可能結合数
- 7
- 重原子数
- 12
- 形式電荷
- 0
- 複雑度
- 135
実験および物理化学的性質
Chemical ClassesOther Classes -> Other Organic Compounds
Cosmetics
Cosmetic ingredients (Diethyl Succinate) -> CIR (Cosmetic Ingredient Review)
Emollient
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (Diethyl succinate) -> IFRA transparency List
LogP
1.20
1.19
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density
1.04 g/cm³
1.031-1.041
Flavoring AgentsEU Flavoring substances
Solubility
19.1 mg/mL at 25 °C
Solubility in water, g/100ml at 25 °C: 0.2
1 mL in 50 mL water; miscible in alcohol, ether, oils
(in ethanol)
Flash Point90 °C c.c.
Boiling Point
217.00 to 218.00 °C. @ 760.00 mm Hg
217 °C
216-218 °C
217.7 °C @760 [mm Hg]
Melting Point
-21 °C
-21 °C
-21 °C
物理化学的性質
- 融点
- -20 °C · -20 °C (lit.)
- 沸点
- 218 °C · 218 °C (lit.)
- 比重(密度)
- 1.047 g/mL · 1.047 g/mL at 25 °C (lit.)
- 蒸気密度
- 6 · 6 (vs air)
- 蒸気圧
- 1.33 hPa · 1.33 hPa (55 °C)
- FEMA
- 2377 · 2377 | DIETHYL SUCCINATE
- 屈折率
- 20 · n20/D 1.42(lit.)
- 闪点
- 195 °F · 195 °F
- 貯蔵温度
- 30 °C · Store below +30°C.
- 溶解性
- 2 g/リットル · 2.00g/リットル
- 外見
- 液体
- 色
- 無色透明～黄色
- 臭い (Odor)
- 100 %で。マイルドでフルーティーな調理済みアップルイラン · 100.00%で。マイルドでフルーティーな調理済みアップルイラン
- においのタイプ
- フルーティーな
- 由来生物
- synthetic
- 水溶解度
- 水にわずかに溶ける。
- Merck
- 14 · 14,8869
- JECFA Number
- 617 · 617
- BRN
- 907645 · 907645
- Henry's Law Constant
- 1.9 · 1.9×101 mol/(m3Pa) at 25℃, Duchowicz et al. (2020)
- Dielectric constant
- 6.6 · 6.6(30℃)
- 化粧品成分の機能
- 香料溶媒皮膚コンディショニング剤 - 保湿剤可塑剤
- InChI
- 1S/C8H14O4/c1-3-11-7(9)5-6-8(10)12-4-2/h3-6H2,1-2H3
- InChIKey
- DKMROQRQHGEIOW-UHFFFAOYSA-N
- SMILES
- CCOC(=O)CCC(=O)OCC
- LogP
- 1.4 at · 1.4 at 40℃
- CAS データベース
- 123 · 123-25-1(CAS DataBase Reference)
- NISTの化学物質情報
- Diethyl succinate(123-25-1)
- EPAの化学物質情報
- 1 · Butanedioic acid, 1,4-diethyl ester (123-25-1)
化学的性質
化学的特性Diethyl succinate is the diethyl ester of succinate. It is a colorless liquid with a faint, pleasant odor. miscible with ethanol and ether, soluble in acetone, insoluble in water.
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 99.5% (405 of 407) of all reports.
Not Classified
Aggregated GHS information provided per 407 reports by companies from 4 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory Information
Chemical: Butanedioic acid, diethyl ester
Regulation (EC) No 1831/2003 (amended)
Status: Active Update: 19-07-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/27981
Diethyl succinate: Does not have an individual approval but may be used under an appropriate group standard
Fire HazardsCombustible.
Hazards SummaryA mild skin and eye irritant; [RTECS] Carboxylesterase substrate. [ChemIDplus] A mild eye irritant; [ICSC] Safe when used as a flavoring agent in food; [JECFA] A mild irritant; [Sigma-Aldrich MSDS]
EPA Safer ChemicalChemical: Diethyl succinate
Chemical DangersOn combustion, forms toxic gases.
Hazard Classes and CategoriesNot Classified
安全と保護具
Fire FightingUse dry powder, foam, carbon dioxide.
First Aid Measures
Fresh air, rest.
Rinse and then wash skin with water and soap.
First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.
Rinse mouth.
Spillage Disposal
Personal protection: filter respirator for organic gases and vapours adapted to the airborne concentration of the substance. Collect leaking and spilled liquid in sealable containers as far as possible. Cover the spilled material with inert absorbent.
Eye PreventionWear safety spectacles.
Fire PreventionNO open flames.
Inhalation RiskNo indication can be given about the rate at which a harmful concentration of this substance in the air is reached on evaporation at 20 °C.
Skin PreventionProtective gloves.
Ingestion PreventionDo not eat, drink, or smoke during work.
Inhalation PreventionUse ventilation.
Effects of Short Term ExposureThe substance is mildly irritating to the eyes.
Protective Action Criteria (PAC)
26 [mg/m3]
280 [mg/m3]
1700 [mg/m3]
毒性情報
Toxicity SummarySafe in the present practices of use and concentration. Ingredient, concentration, and use information are available in documents discoverable at https://cir-reports.cir-safety.org
Signs and SymptomsRedness.
安全データ
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- WM7400000
- 毒性
- LD50 orally in Rabbit: 8530 mg/kg LD50 dermal Rat > 5000 mg/kg
- hs_code
- 29171990
- risk_code
- 36/37/38
- 化審法
- (2)-848
- 消防法
- 危-4-3-III
- hazard_code
- Xi
- safety_code
- 26-36-24/25-22-S24/25
- ストレージクラス
- 10 - Combustible liquids
化学と産業
薬理情報
Cellular LocationsCytoplasm
用途と製造
Uses
CIR ingredient: Diethyl Succinate
Permitted for use as an inert ingredient in non-food pesticide products; [EPA] Used as flavoring agent or adjuvant; [FDA]
Use Classification
EPA Safer Chemical Functional Use Classes -> Solvents
Safer Chemical Classes -> Green circle - The chemical has been verified to be of low concern
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationButanedioic acid, 1,4-diethyl ester: ACTIVE
応用分野
用途有機合成原料、香料材料。
天然物の起源Reported found in apple, raspberry, cognac, rum, whiskey, cider, sherry, plum brandy, apple brandy, grape brandy, cherry brandy, cocoa, arrack and red, white, port, strawberry and sparkling wines.
使用Diethyl succinate can be used as solvent; food flavoring agent; organic synthesis intermediate; gas chromatography stationary solution (maximum use temperature 60°C, solvent is ether). Alkyl succinates have been used as ashless dispersants and detergent additives for lubricating oils.
使用Diethyl Succinate is a diester molecule present naturally in plant and animal tissues. Used commonly in fragrances and food flavourings.
一般的な説明Diethyl succinate(DES) is a diethyl ester with succinate molecules. It has two ester groups and is majorly used in fragrances. It produced by the esterification of succinic acid with ethanol.
調製方法
製造方法Diethyl succinate is synthesized by esterification of succinic acid and ethanol; by direct esterification of the acid in the presence of concentrated H2SO4 in benzene solution.
純化方法Dry the succinate with MgSO4, and distil it at 15mm pressure. [Beilstein 2 IV 1914.]
上流・下流製品情報
上流原料
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補足説明
定義本品は、コハク酸(*)とエタノールのジエステルであり、次の化学式で表される。参照表示名称：コハク酸
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