Ethyl hexanoate 分子结构式
HCID31265

Ethyl hexanoate

C8H16O2144.21 g/molCAS 123-66-0

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

已同步
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

来源:PubChem
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

来源:PubChem
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

来源:PubChem
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

来源:PubChem
Adverse Effects

Neurotoxin - Acute solvent syndrome

REGULATORY

法规信息

来源:PubChem
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

来源:PubChem
Cellular Locations

Extracellular;Membrane

USES

用途与制造

来源:PubChem
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

共 73 条
ETHYL HEXANOATEEthyl caproate123-66-0Hexanoic acid, ethyl esterHexanoic Acid Ethyl EsterEthyl hexoateEthyl hexanoate (caproate)FEMA No. 2439DTXSID3021980FLO6YR1SHTNSC-8882DTXCID301980CHEBI:86055RefChem:138945204-640-3Capronic ether absoluteEthyl n-hexanoateAcetic acid, butyl-, ethyl esterethyl capronaten-Caproic acid ethyl ester

REACTIONS

参与反应

23
HRID 97201 反应方程式

Training data from https://doi.org/10.1039/C8SC04228D (2/10) · 10.1039/C8SC04228D

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HRID 128377 反应方程式

uspto-grants-1981_03 · 10.6084/m9.figshare.5104873.v1 · US04259489

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HRID 219505 反应方程式

uspto-grants-2012_06 · 10.6084/m9.figshare.5104873.v1 · US08202618B2

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HRID 398987 反应方程式

uspto-grants-1998_10 · 10.6084/m9.figshare.5104873.v1 · US05817674

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HRID 488744 反应方程式

uspto-grants-2005_12 · 10.6084/m9.figshare.5104873.v1 · US06974815B2

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HRID 518528 反应方程式

uspto-grants-2015_08 · 10.6084/m9.figshare.5104873.v1 · US09115114B2

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HRID 543217 反应方程式

uspto-grants-1987_04 · 10.6084/m9.figshare.5104873.v1 · US04661505

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HRID 612435 反应方程式

uspto-grants-1999_12 · 10.6084/m9.figshare.5104873.v1 · US06004979

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