Encyclopedia / Antioxidants / Pharmaceutical Intermediates / Organic Intermediate

Ethyl caprylate

CAS：106-32-1
MW:172.2646
MF：C10H20O2

Ethyl caprylate (ethyl octanoate) is a kind of fatty acid ester formed from caprylic acid and ethanol. It is a kind of natural fruit flavoring agent. It is usually included in the alcohol beverage. Among the main flavoring components of None-flavor liquor, the absolute content of ethyl caprylate is not high but its flavoring contributions is higher than ethyl acetate, ethyl lactate, and ethyl butyrate, only lower than ethyl caproate. Only small amount of ethyl caprylate could produce obvious fruit aroma in Nong-flavor liquor. However, excessive content of ethyl caprylate would inhibit the performance of other flavoring components. View more+

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Names and ldentifier
Properties
Use and Manufacturing
Safety and Handling
Msds
NMR Spectrum
Other Information
Computational chemical data
Related Questions
Realated Product Infomation

1. Names and Identifiers

1.1 Name: Ethyl caprylate

1.2 Synonyms: Caprylic acid ethyl ester; Et caprylate; Ethyl n-octanoate; Ethyl octanoate; Ethyl Octlate; Ethyl Octylate; n-Caprylic Acid Ethyl Ester; NSC 8898; Octanoic acid ethyl ester; Octanoic acid, ethyl ester;

1.3 CAS No.: 106-32-1

1.4 CID: 7799

1.5 EINECS: 203-385-5

1.6 Molecular Formula: C10H20O2

1.7 Inchi: InChI=1S/C10H20O2/c1-3-5-6-7-8-9-10(11)12-4-2/h3-9H2,1-2H3

1.8 InChkey: YYZUSRORWSJGET-UHFFFAOYSA-N

1.9 Canonical Smiles: CCCCCCCC(=O)OCC

1.10 Isomers Smiles: CCCCCCCC(=O)OCC

2. Properties

2.1 Solubility: ethanol: soluble1ml/4ml, clear, colorless (70% ethanol)

2.2 Appearance: Clear colorless Liquid

2.3 Storage: Ambient temperatures.

2.4 Carcinogenicity: Not listed by ACGIH, CaliforniaProposition 65, IARC, NTP, or OSHA.

2.5 Chemical Properties: CLEAR COLOURLESS LIQUID

2.6 Color/Form: Clear colorless

2.7 Water Solubility: H2O: insoluble ;ethanol: soluble 1ml/4ml, clear, colorless (70% ethanol)

2.8 Stability: Stable at room temperature in closed containers under normal storage and handling conditions.

2.9 StorageTemp: Keep away from heat, sparks, and flame. Keep away from sources of ignition. Store in a cool, dry place. Keep container closed when not in use. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

3. Use and Manufacturing

3.1 Definition: ChEBI: A fatty acid ethyl ester resulting from the formal condensation of octanoic acid with ethanol.

3.2 Description

Liquid

Liquid|Colourless liquid with a wine, brandy, fruity floral odour

Ethyl octanoate is a fatty acid ethyl ester resulting from the formal condensation of octanoic acid with ethanol. It has a role as a metabolite. It is a fatty acid ethyl ester and an octanoate ester.

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3.3 Methods of Manufacturing: From ethanol and octanoic acid under sulfuric acid catalysis heating esterification and distillation.

3.4 Usage: manufacture of fruit ethers; constituent of enanthic, cocoic, and cognac ethers.

4. Safety and Handling

4.1 Safety Profile: Mddly toxic by ingestion. A skin irritant. Combustible liquid. When heated to decomposition it emits acrid smoke and irritating fumes. See also ESTERS.

4.2 Safety: Hazard Codes:Xi
Risk Statements:38
38:Irritating to the skin
Safety Statements:26-36
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36:Wear suitable protective clothing
WGK Germany:2
HS Code:29159080

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4.3 Specification: CLEAR COLOURLESS LIQUID
Safety Statements:26-36
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36:Wear suitable protective clothing

4.4 Toxicity

CHEMICAL IDENTIFICATION

RTECS NUMBER :: RH0680000

CHEMICAL NAME :: Octanoic acid, ethyl ester

CAS REGISTRY NUMBER :: 106-32-1

BEILSTEIN REFERENCE NO. :: 1754470

LAST UPDATED :: 199710

DATA ITEMS CITED :: 5

MOLECULAR FORMULA :: C10-H20-O2

MOLECULAR WEIGHT :: 172.30

WISWESSER LINE NOTATION :: 7VO2

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :: Standard Draize test

ROUTE OF EXPOSURE :: Administration onto the skin

SPECIES OBSERVED :: Rodent - rabbit

REFERENCE :: FCTXAV Food and Cosmetics Toxicology. (London, UK) V.1-19, 1963-81. For publisher information, see FCTOD7. Volume(issue)/page/year: 14,763,1976 ** ACUTE TOXICITY DATA **

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 25960 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: FCTXAV Food and Cosmetics Toxicology. (London, UK) V.1-19, 1963-81. For publisher information, see FCTOD7. Volume(issue)/page/year: 14,763,1976 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - X4667 No. of Facilities: 24 (estimated) No. of Industries: 2 No. of Occupations: 4 No. of Employees: 402 (estimated)

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5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)	No symbol.
Signal word	No signal word.
Hazard statement(s)	none
Precautionary statement(s)
Prevention	none
Response	none
Storage	none
Disposal	none

2.3 Other hazards which do not result in classification

none

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6. NMR Spectrum

13C NMR : in CDCl3

13C NMR : Predict

1H NMR : 90 MHz in CDCl3

1H NMR : Predict

Predict 1H proton NMR

IR : CCl4 solution

IR : liquid film

Raman : 4880 A,200 M,liquid

Mass

Mass spectrum (electron ionization)

7. Synthesis Route

106-32-1Total: 43 Synthesis Route

64-17-5 396 Suppliers

106-32-1 129 Suppliers

541-41-3

106-32-1 129 Suppliers

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8. Precursor and Product

precursor:

64-17-5

2351-90-8

7367-90-0

64531-26-6

929-61-3

138286-76-7

288400-58-8

71478-41-6

111-64-8

product:

629-01-6

4444-11-5

629-27-6

818-23-5

2351-90-8

821-55-6

7740-65-0

124-07-2

617-73-2

111-87-5

9. Computed Properties

Molecular Weight：172.2646g/mol
Molecular Formula：C₁₀H₂₀O₂
Compound Is Canonicalized：True
Exact Mass：3.5
XLogP3-AA：172.146329876
Monoisotopic Mass：172.146329876
Complexity：110
Rotatable Bond Count：8
Hydrogen Bond Donor Count：0
Hydrogen Bond Acceptor Count：2
Topological Polar Surface Area：26.3
Heavy Atom Count：：12
Defined Atom Stereocenter Count：0
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1
CACTVS Substructure Key Fingerprint：AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAACAAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

10.Other Information

Storage Conditions: From ethanol and octanoic acid under sulfuric acid catalysis heating esterification and distillation.

Mobility: 1.05e+03 L/kg

Mesh Entry Terms: ethyl caprylate

Manufacturing Info: Octanoic acid, ethyl ester: ACTIVE

Use Classification: Food additives -> Flavoring Agents|Flavoring Agents -> JECFA Flavorings Index|Fatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]

11. Toltal 115 Suppliers View more

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12. Related Questions

: Does Ethyl Caprylate Play an Important Role in Chinese Liquor?In the category of strong-flavored liquor, it is generally believed that ethyl caproate is the main aroma component in the liquor. It, along with ethyl butyrate, ethyl acetate, and ethyl lactate, form..; How to prepare and use Ethyl caprylate effectively?Background and overview[1][2] Ethyl caprylate is a colorless and transparent liquid, occasionally slightly yellow, with a pineapple-like aroma and a sweet taste. Boiling point 208.5℃. Insoluble in wa..

13. Realated Product Infomation