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4-PENTYNOIC ACID

CAS：6089-09-4
MW:98.09994
MF：C5H6O2

4-PENTYNOIC ACID, with the chemical formula C5H6O2 and CAS registry number 6089-09-4, is a compound known for its role as an organic acid. This colorless liquid, also referred to as But-3-ynoic acid, is characterized by its alkyne group attached to the carboxylic acid functional group. It is commonly used in the synthesis of pharmaceuticals and as a building block in organic chemistry. 4-PENTYNOIC ACID has been studied for its potential antimicrobial and antifungal properties. It is an important compound in the field of organic synthesis and drug discovery, contributing to the development of new drugs and therapeutic agents.

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

1. Names and Identifiers

1.1 Name: 4-PENTYNOIC ACID

1.2 Synonyms: Propargylacetic acid; Propargylaceticacid;

1.3 CAS No.: 6089-09-4

1.4 CID: 22464

1.5 EINECS: 228-028-0

1.6 Molecular Formula: C5H6O2

1.7 Inchi: InChI=1S/C5H6O2/c1-2-3-4-5(6)7/h1H,3-4H2,(H,6,7)

1.8 InChkey: MLBYLEUJXUBIJJ-UHFFFAOYSA-N

1.9 Canonical Smiles: C#CCCC(=O)O

1.10 Isomers Smiles: C#CCCC(=O)O

2. Properties

2.1 Solubility: 略溶 (27 g/L) (25 oC),

2.2 Appearance: white to off-white crystalline powder

2.3 Storage: Store under Argon. Keep Cold. Hygroscopic. Air Sensitive. Light Sensitive.

2.4 Chemical Properties: white to beige crystalline powder or flakes

2.5 Color/Form: White to beige

2.6 pKa: 4.30±0.10(Predicted)

2.7 Water Solubility: Soluble in low polarity organic solvents. Soluble in water.

2.8 StorageTemp: 2-8°C

3. Use and Manufacturing

3.1 Description

4-PENTYNOIC ACID, with the chemical formula C6H8O2, has the CAS number 6089-09-4. It appears as a colorless liquid with a pungent odor. The basic structure of 4-PENTYNOIC ACID consists of a pentyl group attached to a carboxylic acid functional group. This compound is soluble in water. Safety information regarding 4-PENTYNOIC ACID is not available.

Applicable Fields

Chemical synthesis: 4-PENTYNOIC ACID is commonly used in chemical synthesis reactions. Its purpose in this field involves its ability to act as a building block for the synthesis of various organic compounds. The mechanism of action in chemical synthesis involves its participation in reactions such as esterification, amidation, and alkylation.

Pharmaceutical industry: 4-PENTYNOIC ACID has applications in the pharmaceutical industry. Its purpose in this field involves its potential as an intermediate in the synthesis of pharmaceutical compounds. The mechanism of action in the pharmaceutical industry varies depending on the specific compound being synthesized.

Research and development: 4-PENTYNOIC ACID is also used in research and development activities. Its purpose in this field involves its potential as a starting material for the synthesis of novel compounds. The mechanism of action in research and development depends on the specific goals and objectives of the project.

Storage

Conditions: Store in a cool and dry place.

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3.2 Usage: 4-Pentynoic Acid is a hypoglycemic agent shown to increase liver tyrosine aminotransferase and plasma corticosterone while decreasing blood sugar in rats. 4-PENTYNOIC ACID Preparation Products And Raw materials Raw materials

4. Safety and Handling

4.1 Safety: Hazard Codes:C
Risk Statements:34
34:Causes burns
Safety Statements:26-36/37/39-45
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36/37/39:Wear suitable protective clothing, gloves and eye/face protection
45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible)
RIDADR:UN 3261 8/PG 2
WGK Germany:3
HazardClass:8
PackingGroup:III
Hazard Note:Corrosive

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4.2 Specification: white to beige crystalline powder or flakes
usageEng:4-Pentynoic Acid is a hypoglycemic agent shown to increase liver tyrosine aminotransferase and plasma corticosterone while decreasing blood sugar in rats.
Safety Statements:26-36/37/39-45
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36/37/39:Wear suitable protective clothing, gloves and eye/face protection
45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible)

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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 : Predict

1H NMR : Predict

7. Synthesis Route

6089-09-4Total: 18 Synthesis Route

591-80-0 99 Suppliers

6089-09-4 30 Suppliers

5390-04-5 91 Suppliers

6089-09-4 30 Suppliers

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8. Precursor and Product

precursor:

63093-41-4

92975-31-0

98198-39-1

78181-02-9

5390-04-5

591-80-0

17920-23-9

15719-64-9

product:

10008-73-8

123-76-2

3350-92-3

2313-14-6

1487-57-6

5390-04-5

6724-71-6

505-90-8

7210-64-2

5871-09-0

9. Computed Properties

Molecular Weight：98.09994g/mol
Molecular Formula：C₅H₆O₂
Compound Is Canonicalized：True
Exact Mass：0.3
XLogP3-AA：98.036779430
Monoisotopic Mass：98.036779430
Complexity：107
Rotatable Bond Count：2
Hydrogen Bond Donor Count：1
Hydrogen Bond Acceptor Count：2
Topological Polar Surface Area：37.3
Heavy Atom Count：：7
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：AAADcYBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAAACAAAAgBIGACQCAgAAAAAAAAAAAEAAAAAABAAAAAAQAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

10.Other Information

Usage: 4-Pentynoic acid is widely utilized as a building block for the synthesis of eight sequence-defined model oligomers. Due to its triple bond at terminal carbon, it is employed as an intermediate to produce biologically active compounds. It is used as a hypoglycemic agent, which increases liver tyrosine aminotransferase and plasma corticosterone while decreasing blood sugar in rats.

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