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trans-2-Hexenoic acid

CAS：13419-69-7
MW:114.1424
MF：C6H10O2

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

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;

1.3 CAS No.: 13419-69-7

1.4 CID: 5282707

1.5 EINECS: 236-528-5

1.6 Molecular Formula: C6H10O2

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 InChkey: 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 Vapour pressure: >1 (vs air)

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.

3.2 Description: trans-2-Hexenoic acid has a pleasant, fatty, characteristic, long-lasting odor. white crystalline low melting solidChEBI: The (E)-stereoisomer of hexenoic acid.trans-2-Hexenoic acid has a pleasant fatty characteristic and islong-lasting. This substance may be synthesized by condensation of butyraldehyde with malonic acid.

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4. 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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5. 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

6. Synthesis Route

13419-69-7Total: 22 Synthesis Route

66-25-1 70 Suppliers

13419-69-7 83 Suppliers

123-72-8 90 Suppliers

13419-69-7 83 Suppliers

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7. Precursor and Product

precursor:

66-25-1

928-95-0

110-44-1

123-72-8

product:

20325-09-1

58521-63-4

928-95-0

27829-72-7

2305-21-7

73881-10-4

6728-26-3

86610-53-9

142-62-1

695-06-7

8. Computed Properties

Molecular Weight：114.1424g/mol
Molecular Formula：C₆H₁₀O₂
Compound Is Canonicalized：True
Exact Mass：1.6
XLogP3-AA：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==

9.Other Information

BRN: 1720443

Chemical Properties: white crystalline low melting solid

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

10. Toltal 77 Suppliers View more

Factory Supply (2E)-hexenoic acid CAS 13419-69-7

Hebei Crovell Biotech Co. Ltd

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Tel: Update Time:2024/11/15

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Baoji Guokang Healthchem co.,ltd

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Tianjin Furun Tongda International Trade Co., LTD

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Amitychem Corporation

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Tel: Update Time:2023/06/28

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Dayang Chem (Hangzhou) Co., Ltd.

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11. Related Questions

: What are the chemical applications of trans-2-Hexenoic acid?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?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..

12. Realated Product Infomation