基本情報
- 標準SMILES
CCCCCC(=O)OCC- InChIKey
SHZIWNPUGXLXDT-UHFFFAOYSA-N- 分子式
- C8H16O2
- 平均分子量
- 144.21 g/mol
- 単同位体質量
- 144.11502975
名称と識別子
- 優先名称
- Ethyl hexanoate
- IUPAC
- ethyl hexanoate
- 現地名
- ヘキサン酸 エチル
- 英語名
- Ethyl Hexanoate
- 分子式
- C8H16O2
- 分子量
- 144.21
名称と別名
名称をさらに表示
データベース識別子
- CAS
123-66-0- PubChem CID
- 31265
- DTXSID
DTXSID3021980- ChEBI
CHEBI:86055- UNII
- FLO6YR1SHT
- EC Number
- 204-640-3
- Nikkaji
- J2.500C
物性
構造計算による物性
- XLogP
- 2.4
- 極性表面積
- 26.3 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 2
- 回転可能結合数
- 6
- 重原子数
- 10
- 形式電荷
- 0
- 複雑度
- 89
実験および物理化学的性質
Solubility
0.629 mg/mL at 25 °C
Soluble in most fixed oils and in propylene glycol, insoluble in water and glycerol
1ml in 2ml 70% ethanol (in ethanol)
Boiling Point
166.00 to 168.00 °C. @ 760.00 mm Hg
166 °C
Physical Description
CBI; Liquid
Colorless to yellowish liquid with a pleasant odor; [Merck Index] Colorless liquid; [Alfa Aesar MSDS]
Liquid
Colourless liquid with a wine-like odour
Kovats Retention Index
976;980;981;979;981;981;985;979;980;980;1011;982;993;979;982.9;982;982;983;986;990
998.4;998;999;1000;1001;997;996;996;994;994;996;998;996;1010;1000;1000;1000;1000;1002;996
1238;1242;1232;1244;1251;1240;1240;1240;1246;1236;1248;1237;1239;1236;1230;1234;1227;1247;1253;1230
物理化学的性質
- 融点
- -67 °C · -67°C
- 沸点
- 168 °C · 168 °C (lit.)
- 比重(密度)
- 0.869 g/mL · 0.869 g/mL at 25 °C (lit.)
- 蒸気密度
- 5 · 5 (vs air)
- 蒸気圧
- 4 hPa · 4hPa at 25℃
- FEMA
- 2439 · 2439 | ETHYL HEXANOATE
- 屈折率
- 20 · n20/D 1.407
- 闪点
- 121 °F · 121 °F
- 貯蔵温度
- Flammables area
- 溶解性
- 0.63 g/リットル · 0.63g/リットル
- 外見
- 液体
- 色
- 無色透明
- 臭い (Odor)
- 1 %。甘いフルーティーなパイナップルワックス状の緑色のバナナ · ジプロピレングリコール中1.00%。甘いフルーティーなパイナップルワックス状の緑色のバナナ
- においのタイプ
- フルーティーな
- 由来生物
- synthetic
- 爆発限界(explosive limit)
- 0.9 % · 0.9%(V)
- 水溶解度
- 不溶性
- JECFA Number
- 31 · 31
- Merck
- 14 · 14,3777
- BRN
- 1701293 · 1701293
- Henry's Law Constant
- 1.9 · 1.9×10-2 mol/(m3Pa) at 25℃, Plyasunov et al. (2004)
- Dielectric constant
- 4.57 · 4.5700000000000003
- 化粧品成分の機能
- 香料
- InChI
- 1S/C8H16O2/c1-3-5-6-7-8(9)10-4-2/h3-7H2,1-2H3
- InChIKey
- SHZIWNPUGXLXDT-UHFFFAOYSA-N
- SMILES
- CCCCCC(=O)OCC
- LogP
- 2.96 at · 2.96 at 22.4℃
- CAS データベース
- 123 · 123-66-0(CAS DataBase Reference)
- NISTの化学物質情報
- Hexanoic acid, ethyl ester(123-66-0)
- EPAの化学物質情報
- Ethyl hexanoate (123-66-0)
化学的性質
化学的特性Ethyl Hexanoate is a colorless liquid with a strong fruity odor, reminiscent of pineapples. It occurs in many fruits and is used in small amounts for floral, fruity notes in perfume compositions and in larger quantities in fruit flavors.
安全と法規制
GHS分類
GHS Classification
Warning
H226 (> 99.9%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1742 reports by companies from 7 notifications to the ECHA C&L Inventory.;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
危険有害性情報
Regulatory Information
Chemical: Hexanoic acid, ethyl ester
Hexanoic acid, ethyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Hexanoic acid, ethyl ester 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)
2004/129/EC
Status: Active Update: 22-12-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/21457
Ethyl hexanoate: 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.)
Hazard Classes and Categories
Flam. Liq. 3 (> 99.9%)
Flammable liquids - Category 3;Hazardous to the aquatic environment (Acute) - Category 2;Hazardous to the aquatic environment (Long-term) - Category 2
Flammable agents - 2nd degree
毒性情報
法規制情報
Regulatory Information
Chemical: Hexanoic acid, ethyl ester
Hexanoic acid, ethyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Hexanoic acid, ethyl ester 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)
2004/129/EC
Status: Active Update: 22-12-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/21457
Ethyl hexanoate: 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.)
安全データ
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- MO7735000
- ridadr
- UN 3272 3/PG 3
- 毒性
- Both the acute oral LD50 value in rats and the acute dermal LD50 value in rabbits exceeded 5 g/kg (Moreno, 1975).
- hs_code
- 29159000
- risk_code
- 10-36/37/38-R36/37/38-R10
- 化審法
- (2)-782
- 消防法
- 危-4-2-III
- hazard_code
- Xi
- safety_code
- 16-26-36-S36-S26-S16
- hazard_class
- 3
- packing_group
- III
- Hazard Classifications
- Flam. Liq. 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
Uses
Used to make artificial fruit flavors; [Merck Index] Used as a flavoring agent; [FDA] Used to flavor animal feeds; [ExPub: EFSA - FEEDAP] Permitted for use as an inert ingredient in non-food pesticide products; [EPA]
Farming (Feed Additives) [Category: Industry]
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information
Plastics Material and Resin Manufacturing;All Other Chemical Product and Preparation Manufacturing;Soap, Cleaning Compound, and Toilet Preparation Manufacturing
Hexanoic acid, ethyl ester: ACTIVE
応用分野
用途香料、風味料、果実エッセンス
用途有機合成原料。香料材料。
天然物の起源Reported found in strawberry, rum, bourbon, cocoa, kiwi fruit, black currant, apple, orange and grapefruit juice, guava, Vitis vinifera, pineapple, strawberry jam, clove bud, cheeses, cognac, whiskies, grape wines, passion fruit juice, mango, fruit brandies, figs, corn oil, mountain papaya, pawpaw and mastic gum leaf oil.
使用Ethyl hexanoate may be used as an analytical reference standard for the determination of the analyte in wine and beer samples by chromatography based techniques.
一般的な説明Ethyl hexanoate is one of the odorants contributing to the typical guava aroma. It also contributes to the fresh strawberry aroma.
調製方法
製造方法By esterification of caproic acid with ethyl alcohol in the presence of concentrated H2SO4 or HCl
上流・下流製品情報
上流原料
下流製品
サプライヤー50 社
補足説明
定義ChEBI: A fatty acid ethyl ester obtained by the formal condensation of hexanoic acid with ethanol.
関連反応
関連ノート
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