Training data from https://doi.org/10.1039/C8SC04228D (2/10) · 10.1039/C8SC04228D
查看IDENTITY
结构与身份
- 标准SMILES
- CCCCCC(=O)OCC
- InChIKey
- SHZIWNPUGXLXDT-UHFFFAOYSA-N
- 分子式
- C8H16O2
- 平均分子量
- 144.21 g/mol
- 单同位素质量
- 144.11502975
COMPUTED
结构计算性质
- XLogP
- 2.4
- 极性表面积
- 26.3 Ų
- 氢键供体
- 0
- 氢键受体
- 2
- 可旋转键
- 6
- 重原子
- 10
- 形式电荷
- 0
- 复杂度
- 89
PROPERTIES
实验与物化性质
Density
0.867-0.871
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
Melting Point
-67.5 °C
Vapor Pressure
1.56 [mmHg]
Refractive Index
1.406-1.409
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
GHS
GHS分类
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.
HAZARDS
危害信息
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.)
Other Safety Information
IMAP assessments - Hexanoic acid, ethyl ester: Human health tier I assessment;Evaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Hazards Summary
A moderate skin irritant; [RTECS] Safe when used as a flavoring agent in food; [JECFA] A skin and strong eye irritant; [Alfa Aesar MSDS]
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
TOXICITY
毒理信息
Adverse Effects
Neurotoxin - Acute solvent syndrome
REGULATORY
法规信息
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.)
PHARMACOLOGY
药理信息
Cellular Locations
Extracellular;Membrane
USES
用途与制造
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]
U.S. Production
2023: 7,000,000 - <8,500,000 lb;2022: 8,500,000 - <10,000,000 lb;2021: 8,500,000 - <10,000,000 lb;2020: 8,500,000 - <10,000,000 lb
Consumer Uses
Fragrance
Industry Uses
Fragrance
Household Products
Information on 36 consumer products that contain Ethyl Hexanoate in the following categories is provided:;• Auto Products;• Commercial / Institutional;• Inside the Home
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
ALIASES
名称与别名
REACTIONS
参与反应
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