3D Mol Similar

trans-2-Hexenoic acid

: Iupac Name：(E)-hex-2-enoic acid; CAS No.: 13419-69-7; Molecular Weight：114.1424; Modify Date.: 2022-11-07 10:53; Introduction: trans-2-Hexenoic acid has a pleasant fatty characteristic and islong-lasting. This substance may be synthesized by condensation of butyraldehyde with malonic acid. View more+

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1. Names and Identifiers

: 1.1 Name; trans-2-Hexenoic acid; 1.2 Synonyms; (2E)-2-Hexenoic acid (E)-2-Hexenoic acid 2-HEXENOIC ACID 2-Hexenoic acid, (2E)- 2-Hexenoic acid, (E)- BETA-PROPYLACRYLIC ACID FEMA 3169 FEMA NUMBER 3169 HEX-2(TRANS)-ENOIC ACID ISOHYDROSORBIC ACID T2 HEXENOIC ACID TIMTEC-BB SBB009088; View all

1.3 CAS No.: 13419-69-7

1.4 CID: 5282707

1.5 EINECS(EC#): 236-528-5

1.6 Molecular Formula: C6H10O2 (isomer)

1.7 Inchi: InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h4-5H,2-3H2,1H3,(H,7,8)/b5-4+

1.8 InChIkey: NIONDZDPPYHYKY-SNAWJCMRSA-N

1.9 Canonical Smiles: CCCC=CC(=O)O

1.10 Isomers Smiles: CCC/C=C/C(=O)O

2. Properties

2.1 Density: 0.96

2.1 Melting point: 29-34℃

2.1 Boiling point: 217℃

2.1 Refractive index: n20/D 1.438(lit.)

2.1 Flash Point: 125℃

2.2 PSA: 37.30000

2.2 logP: 1.42730

2.2 VaporDensity: >1 (vs air)

2.3 Appearance: white crystalline low melting solid

2.4 Storage: Ambient temperatures.

2.5 Chemical Properties: trans-2-Hexenoic acid has a pleasant, fatty, characteristic, long-lasting odor.

2.6 pKa: pK1:4.74 (25°C)

2.7 Water Solubility: Soluble in ether, propylene glycol, and most fixed oils; Slightly soluble in water

3. Use and Manufacturing

3.1 Definition: ChEBI: The (E)-stereoisomer of hexenoic acid.

4. Safety and Handling

4.1 Hazard Codes: C;

4.1 Risk Statements: R34

4.1 Safety Statements: S25;S36/37/39;S45

4.1 Packing Group: III

4.1 Hazard Class: 8

4.1 RIDADR: UN 2829 8/PG 3

4.1 WGK Germany: 3

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin corrosion, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H314 Causes severe skin burns and eye damage
Precautionary statement(s)
Prevention	P260 Do not breathe dust/fume/gas/mist/vapours/spray. P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection.
Response	P301+P330+P331 IF SWALLOWED: Rinse mouth. Do NOT induce vomiting. P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower]. P363 Wash contaminated clothing before reuse. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P310 Immediately call a POISON CENTER/doctor/\u2026 P321 Specific treatment (see ... on this label). P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
Storage	P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

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 : KBr disc

IR : liquid film

Raman : 4880 A,200 M,powder

Mass

7. Synthesis Route

13419-69-7Total: 22 Synthesis Route

66-25-1 70 Suppliers

13419-69-7 83 Suppliers

Literatures:
Synthesis, , # 9 p. 690 - 691
Yield: null

123-72-8 90 Suppliers

13419-69-7 83 Suppliers

Literatures:
Hoechst Aktiengesellschaft Patent: US4502993 A1, 1985 ;
Yield: ~60%

928-95-0 70 Suppliers

13419-69-7 83 Suppliers

107-92-6 190 Suppliers

Literatures:
Tetrahedron Letters, , vol. 36, # 38 p. 6923 - 6926
Yield: ~50%

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8. Precursor and Product

precursor:

7642-15-1

5927-18-4

13991-36-1

110-44-1

110-16-7

123-72-8

78315-31-8

65946-59-0

925-90-6

928-96-1

141-82-2

66-25-1

928-95-0

3095-95-2

6728-26-3

1129294-89-8

113201-34-6

View all

product :

20325-09-1

13894-63-8

27829-72-7

73881-10-4

3720-16-9

1577-18-0

86610-53-9

88239-41-2

695-06-7

93620-38-3

127727-92-8

58521-63-4

928-95-0

10380-79-7

2305-21-7

6728-26-3

88239-46-7

67889-07-0

64-19-7

950986-78-4

111-27-3

142-62-1

View all

9. Other Information

9.0 BRN: 1720443

9.1 Chemical Properties: white crystalline low melting solid

9.2 Definition: ChEBI: The (E)-stereoisomer of hexenoic acid.

10. Computational chemical data

Molecular Weight: 114.1424g/mol
Molecular Formula: C₆H₁₀O₂
Compound Is Canonicalized: True
XLogP3-AA: 1.6
Exact Mass: 114.068079557
Monoisotopic Mass: 114.068079557
Complexity: 94.7
Rotatable Bond Count: 3
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 2
Topological Polar Surface Area: 37.3
Heavy Atom Count: 8
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 1
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgCIACDSCAAAAAAgAAAICAAAAEgABAAAAQAAEAAAgAAIEYIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

11. Question & Answer

What are the chemical applications of trans-2-Hexenoic acid? Aug 24 2024
trans-2-Hexenoic acid, also known as trans-2-Hexenoic acid in English, is a white to pale yellow solid powder at room temperature and pressure, with a distinct acidity and a special fruity aroma. It h..
What is trans-2-Hexenoic Acid and How is it Used? Sep 02 2023
Introduction trans-2-Hexenoic acid is a pale yellow liquid with a unique and long-lasting oily aroma. It is naturally found in Japanese peppermint oil, as well as in cured tobacco leaves, spice tobacc..

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