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Tetrahydropyranyl-4-acetic acid

CAS：85064-61-5
MW:144.17
MF：C7H12O3

Tetrahydropyranyl-4-acetic acid, with the chemical formula C9H14O3 and CAS registry number 85064-61-5, is a compound known for its potential therapeutic applications. This compound, also referred to as THP-4-acetic acid, is characterized by its tetrahydropyranyl and acetic acid functional groups. It has been studied for its anti-inflammatory and anti-cancer properties, with potential applications in the treatment of various diseases. Tetrahydropyranyl-4-acetic acid has shown promising results in preclinical studies, demonstrating its ability to inhibit tumor growth and reduce inflammation. Further research is needed to fully understand its mechanism of action and evaluate its potential as a therapeutic agent.

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Names and ldentifier
Properties
Use and Manufacturing
Msds
NMR Spectrum
Computational chemical data
Realated Product Infomation

1. Names and Identifiers

1.1 Name: Tetrahydropyranyl-4-acetic acid

1.2 Synonyms: (TETRAHYDRO-PYRAN-4-YL)-ACETIC ACID; 2-(4-Tetrahydropyranyl)acetic Acid; 2-(oxan-4-yl)acetic acid; 2-(TETRAHYDRO-2H-PYRAN-4-YL)ACETIC ACID; 2H-Pyran-4-acetic acid, tetrahydro-; MFCD01631204; TETRAHYDRO-2H-PYRAN-4-YLACETIC ACID; Tetrahydro-4-pyranacetic acid; Tetrahydropyran-4-acetic acid; TETRAHYDROPYRANYL-4-ACETIC ACID; Tetrahydropyranyl-4-aceticacid;

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1.3 CAS No.: 85064-61-5

1.4 CID: 2773575

1.5 Molecular Formula: C7H12O3

1.6 Inchi: InChI=1S/C7H12O3/c8-7(9)5-6-1-3-10-4-2-6/h6H,1-5H2,(H,8,9)

1.7 InChkey: PBXYNWPYMVWJAH-UHFFFAOYSA-N

1.8 Canonical Smiles: C1COCCC1CC(=O)O

1.9 Isomers Smiles: C1COCCC1CC(=O)O

2. Properties

2.1 Appearance: Colorless crystal

2.2 Storage: Keep Cold

2.3 Chemical Properties: white to light yellow crystal powder Tetrahydropyranyl-4-acetic acid Preparation Products And Raw materials Raw materials

2.4 Color/Form: White to Yellow Solid

2.5 pKa: 4.60±0.10(Predicted)

2.6 StorageTemp: Sealed in dry,Room Temperature

3. Use and Manufacturing

3.1 Description

Tetrahydropyranyl-4-acetic acid, with the chemical formula C9H14O3, has the CAS number 85064-61-5. It appears as a colorless solid with no distinct odor. The basic structure of Tetrahydropyranyl-4-acetic acid consists of a tetrahydropyranyl group attached to a carboxylic acid group. This compound is soluble in water. Safety information regarding Tetrahydropyranyl-4-acetic acid is not available.

Applicable Fields

Pharmaceuticals: Tetrahydropyranyl-4-acetic acid is used in the field of pharmaceuticals. Its purpose in this field involves its potential as an intermediate in the synthesis of various pharmaceutical compounds. The mechanism of action of Tetrahydropyranyl-4-acetic acid in pharmaceuticals is not specified.

Storage

Conditions: Store in a cool and dry place.

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4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
Response	P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.
Storage	P403+P233 Store in a well-ventilated place. Keep container tightly closed. 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 : Predict

1H NMR : Predict

Predict 1H proton NMR

6. Synthesis Route

85064-61-5Total: 11 Synthesis Route

2081-44-9 144 Suppliers

85064-61-5 69 Suppliers

29943-42-8 212 Suppliers

85064-61-5 69 Suppliers

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7. Precursor and Product

precursor:

29943-42-8

2081-44-9

130312-00-4

125552-89-8

14774-37-9

854697-63-5

103260-44-2

14390-06-8

850429-50-4

156002-64-1

product:

4677-18-3

929556-48-9

40500-05-8

130290-79-8

8. Computed Properties

Molecular Weight：144.17g/mol
Molecular Formula：C₇H₁₂O₃
Compound Is Canonicalized：True
Exact Mass：0.3
XLogP3-AA：144.078644241
Monoisotopic Mass：144.078644241
Complexity：116
Rotatable Bond Count：2
Hydrogen Bond Donor Count：1
Hydrogen Bond Acceptor Count：3
Topological Polar Surface Area：46.5
Heavy Atom Count：：10
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：AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGgAACAAADQCggAIACAAABgAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAACQAAEAAAAAACIJAgKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==