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8-ACETYL DIMETHOXYCOUMARIN

CAS：3949-36-8
MW:188.182
MF：C11H8O3

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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: 8-ACETYL DIMETHOXYCOUMARIN

1.2 Synonyms: 2H-1-Benzopyran-2-one, 3-acetyl-; 3-Acetyl-2H-1-benzopyran-2-one; 3-Acetyl-2H-chromen-2-one; 3-Acetylbenzopyran-2-one; 3-Acetyl-chromen-2-one; 3-Acetylchromen-2-one; 3-ACETYLCOUMARIN; 3-Acetylcoumarine; Coumarin, 3-acetyl-; NSC 31678;

1.3 CAS No.: 3949-36-8

1.4 CID: 77553

1.5 EINECS: 223-541-6

1.6 Molecular Formula: C11H8O3

1.7 Inchi: InChI=1S/C11H8O3/c1-7(12)9-6-8-4-2-3-5-10(8)14-11(9)13/h2-6H,1H3

1.8 InChkey: CSPIFKKOBWYOEX-UHFFFAOYSA-N

1.9 Canonical Smiles: CC(=O)C1=CC2=CC=CC=C2OC1=O

1.10 Isomers Smiles: CC(=O)C1=CC2=CC=CC=C2OC1=O

2. Properties

2.1 Solubility: 微溶 (1.3 g/L) (25 oC),

2.2 Λmax: 302nm(EtOH)(lit.)

2.3 Appearance: yellow crystalline powder

2.4 Storage: Ambient temperatures.

2.5 Chemical Properties: YELLOW CRYSTALLINE POWDER 8-ACETYL DIMETHOXYCOUMARINSupplier

2.6 Color/Form: Powder

3. Use and Manufacturing

3.1 Description

YELLOW CRYSTALLINE POWDER

3-acetylcoumarin is a member of the class of coumarins that is coumarin in which the hydrogen at position 3 is replaced by an acetyl group.

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s)	no data available
Signal word	no data available
Hazard statement(s)	no data available
Precautionary statement(s)
Prevention	no data available
Response	no data available
Storage	no data available
Disposal	no data available

2.3 Other hazards which do not result in classification

no data available

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5. NMR Spectrum

13C NMR : in CDCl3

1H NMR : 400 MHz in CDCl3

IR : KBr disc

IR : nujol mull

Mass

Mass spectrum (electron ionization)

6. Synthesis Route

3949-36-8Total: 23 Synthesis Route

90-02-8 150 Suppliers

3949-36-8 38 Suppliers

5663-67-2

3949-36-8 38 Suppliers

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7. Precursor and Product

precursor:

5663-67-2

256504-08-2

219506-41-9

105-45-3

141-97-9

85063-47-4

7391-56-2

154366-28-6

256504-29-7

90-02-8

product:

5452-31-3

127565-65-5

61636-28-0

496-41-3

959-36-4

29310-88-1

3291-00-7

88735-81-3

127565-67-7

1032-97-9

8. Computed Properties

Molecular Weight：188.182g/mol
Molecular Formula：C₁₁H₈O₃
Compound Is Canonicalized：True
Exact Mass：1.8
XLogP3-AA：188.047344113
Monoisotopic Mass：188.047344113
Complexity：304
Rotatable Bond Count：1
Hydrogen Bond Donor Count：0
Hydrogen Bond Acceptor Count：3
Topological Polar Surface Area：43.4
Heavy Atom Count：：14
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：AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAGgAAAAAADASAmAAyDoAABACIAqDSCAACCAAgIAAIiAEGCMgMJjaMMRqCOiCk4BEIqYeAwCAOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

9.Other Information

Collision Cross Section: 131.6 ?2 [M+H]+ [CCS Type: TW, Method: calibrated with polyalanine and drug standards]

Mesh Entry Terms: 3-acetylcoumarin

10. Toltal 31 Suppliers View more

Baoji Guokang Healthchem co.,ltd

^1YR

Tel: Update Time:2024/11/15

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Hangzhou KieRay Chem Co., Ltd.

^1YR

Tel: Update Time:2024/08/12

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Dayang Chem (Hangzhou) Co., Ltd.

^1YR

Tel: Update Time:2024/06/17

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Hangzhou ZeErRui Chemical Co., Ltd.

^1YR

Tel: Update Time:2024/03/12

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Atomax Chemicals Co.,Ltd

Tel: Update Time:2019/07/29

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11. Related Questions

: What are the applications of 8-ACETYL DIMETHOXYCOUMARIN?Background and Overview[1][2] 8-ACETYL DIMETHOXYCOUMARIN, also known as 3-acetyl coumarin, is a green fluorescent dye with a high molar extinction coefficient and quantum yield. It has been widely use..

12. Realated Product Infomation