3D Mol Similar

Ethyl 2-hydroxybenzoate

: Iupac Name：ethyl 2-hydroxybenzoate; CAS No.: 118-61-6; Molecular Weight：166.1739; Modify Date.: 2022-11-29 11:08; Introduction: Ethyl 2-hydroxdybenzoate is also known as Ethyl salicylate, which a kind of ester formed through the condensation between salicylic acid and ethanol. It can be used as a perfumery, artificial essence flavoring agent and used in cosmetics. It can also be used as analgesics, anti-inflammatory and antipyretic agents. View more+

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1. Names and Identifiers

: 1.1 Name; Ethyl 2-hydroxybenzoate; 1.2 Synonyms; 2-(HO)-C6H4CO2Et 2-Carboethoxyphenol 2-Ethoxycarbonylphenol 2-Hydroxybenzoic acid ethyl ester 2-Hydroxybenzoic acidethyl ester Benzoic acid, 2-hydroxy-, ethyl ester EINECS 204-265-5 ethyl 2-hydroxy-benzoate ethyl hydroxybenzoate Ethyl Liu Ethyl o-hydroxybenzoate ethyl salicilate Ethyl salicylate Ethylsalicylat FEMA 2458 Mesotol MFCD00002215 NSC 8209 o-(Ethoxycarbonyl)phenol o-hydroxybenzoic acid ethyl ester Sal Ethyl salethyl salicylic acid ethyl ester Salicylic acid, ethyl ester Salicylic ether Salicylicacid, ethyl ester (6CI,7CI,8CI) salicylicether Salotan; View all

1.3 CAS No.: 118-61-6

1.4 CID: 8365

1.5 EINECS(EC#): 204-265-5

1.6 Molecular Formula: C9H10O3 (isomer)

1.7 Inchi: InChI=1S/C9H10O3/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-6,10H,2H2,1H3

1.8 InChIkey: GYCKQBWUSACYIF-UHFFFAOYSA-N

1.9 Canonical Smiles: CCOC(=O)C1=CC=CC=C1O

1.10 Isomers Smiles: CCOC(=O)C1=CC=CC=C1O

2. Properties

2.1 Density: 1.128

2.1 Melting point: 2-3℃

2.1 Boiling point: 234℃

2.1 Refractive index: 1.521-1.525

2.1 Flash Point: 107℃

2.1 Precise Quality: 166.06300

2.1 PSA: 46.53000

2.1 logP: 1.56890

2.1 Solubility: 0.25g/l

2.2 Appearance: Clear colorless to pale yellow Liquid

2.3 Chemical Properties: clear colourless to pale yellow liquid

2.4 Color/Form: Clear colorless to pale yellow

2.5 pKa: 9.93±0.10(Predicted)

2.6 Water Solubility: H2O: slightly soluble

2.7 Stability: May discolor on exposure to light.

2.8 StorageTemp: Store in a cool, dry place. Keep container closed when not in use. Store protected from light.

3. Use and Manufacturing

3.1 Produe Method: Ethyl salicylate is found naturally in currants and strawberries. It is manufactured commercially by the esterificationof salicylic acid with ethyl alcohol.

3.2 Usage: manufacture of artificial perfumes.

4. Safety and Handling

4.1 Symbol: GHS07

4.1 Hazard Codes: Xi

4.1 Signal Word: Warning

4.1 Risk Statements: R22;R36/38

4.1 Safety Statements: S26;S36

4.1 Hazard Declaration: H302-H315-H319-H412

4.1 RIDADR: NONH for all modes of transport

4.1 Caution Statement: P273-P301 + P312 + P330-P305 + P351 + P338

4.1 WGK Germany: 1

4.1 RTECS: VO3000000

4.1 Report: Reported in EPA TSCA Inventory.

4.2 Safety

Moderately toxic by ingestion and subcutaneous routes. A skin irritant. When heated to decomposition it emits acrid smoke and irritating fumes. See also ESTERS.

Hazard Codes of Ethyl salicylate (CAS NO.118-61-6): Xn,Xi
Risk Statements:
36: Irritating to the eyes
37: Irritating to the respiratory system
38: Irritating to the skin
Safety Statements:
26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36: Wear suitable protective clothing

4.3 Specification: Ethyl salicylate (CAS NO.118-61-6) also can be called Salicylic acid, ethyl ester ; Ethyl 2-hydroxybenzoate ; Ethyl o-hydroxybenzoate and benzoic acid, 2-hydroxy-, ethyl ester .It is hazardous,so the first aid measures and others should be known.Such as: When on the skin: should flush skin with plenty of water immediatelyfor at least 15 minutes while removing contaminated clothing.Or in the eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids.While ,it's Inhaled: Remove from exposure and move to fresh air immediately.Then you have the ingesting of the product : Do not induce vomiting.If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water.
In addition, It can be stable under normal temperature and pressure conditions.It is not compatible with strong oxidizing agents, strong bases, and you must not take it with light, strong oxidants and incompatible materials.And also prevent it to broken down into hazardous decomposition products: irritating and toxic fumes and gases, carbon dioxide, carbon monoxide.; View all

4.4 Toxicity: Oral-Rat LD50: 1320 mg/kg

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H302 Harmful if swallowed
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product.
Response	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth.
Storage	none
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

View all

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)

UV/Visible spectrum

7. Synthesis Route

118-61-6Total: 29 Synthesis Route

93-89-0 203 Suppliers

118-61-6 123 Suppliers

Literatures:
Organic Letters, , vol. 14, # 11 p. 2874 - 2877
Yield: ~73%

64-17-5 396 Suppliers

118-61-6 123 Suppliers

Literatures:
Justus Liebigs Annalen der Chemie, , vol. 367, p. 158
Yield: ~%

93-89-0 203 Suppliers

302608-03-3

118-61-6 123 Suppliers

Literatures:
Organic and Biomolecular Chemistry, , vol. 6, # 7 p. 1251 - 1259
Yield: null

View all

8. Precursor and Product

precursor:

64-17-5

5538-51-2

119-36-8

75-03-6

54354-03-9

69-72-7

93-89-0

7335-26-4

866-23-9

3878-46-4

3400-80-4

80-40-0

118-55-8

30132-23-1

115957-48-7

61493-59-2

64-67-5

31121-43-4

529-68-0

89-95-2

108-95-2

1655-07-8

762-04-9

90-02-8

View all

product :

395-85-7

321-14-2

611-20-1

56995-05-2

2890-83-7

936-02-7

6005-58-9

7251-28-7

2100-31-4

4349-62-6

74145-30-5

2005-10-9

88796-67-2

59086-52-1

90-01-7

72256-33-8

89-73-6

65-45-2

69-72-7

89-55-4

52561-90-7

578-95-0

7133-90-6

15196-83-5

7120-43-6

View all

9. Other Information

9.0 Storage features: Complete packaging, light loading and unloading; warehouse ventilated, away from open flame, high temperature, and stored separately from oxidant

9.1 Mesh Entry Terms: ethyl salicylate

9.2 Production: < 25,000 lb

9.3 Manufacturing Info: Benzoic acid, 2-hydroxy-, ethyl ester: ACTIVE

9.4 Use Classification: Food additives -> Flavoring Agents|Flavoring Agents -> JECFA Flavorings Index

10. Computational chemical data

Molecular Weight: 166.1739g/mol
Molecular Formula: C₉H₁₀O₃
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 166.062994177
Monoisotopic Mass: 166.062994177
Complexity: 156
Rotatable Bond Count: 3
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 3
Topological Polar Surface Area: 46.5
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: AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIyDoAABgCIAiDSCAACAAAkIAAIiAEGCMgIJzaCNRqCcUAl4BEIuYeIyCCOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

11. Question & Answer

What are the uses of Ethyl 2-hydroxybenzoate in food flavors? Jan 29 2023
Ethyl 2-hydroxybenzoate is sometimes called ethyl 2-hydroxybenzoate (FEMA# 2458, CAS# 118-61-6) and looks similar to methyl salicylate (FEMA# 2458, CAS# 119- 36-8) are not much related. Both compound..
How to Synthesize Ethyl 2-hydroxybenzoate with Fewer Byproducts and Simpler Process? Dec 12 2020
Background Technology Ethyl 2-hydroxybenzoate is an important ester compound widely used in organic synthesis, synthetic fragrances, and industrial solvents. It is a colorless or pale yellow transpare..
What is Ethyl 2-hydroxybenzoate and its Applications? Oct 19 2020
【Overview】 Ethyl 2-hydroxybenzoate, also known as Ethyl Hydroxybenzoate, is a fungicidal preservative commonly used in liquid and semi-solid formulations. It has strong antifungal properties but rel..