3-乙酰香豆素

Description

3-Acetylcoumarin · CAS 3949-36-8 · C11H8O3. UNII ID71XJ0D40. LogP: 1.5.

Identification

CAS Registry Number	3949-36-8
PubChem CID	77553
Molecular formula	C11H8O3
IUPAC name	3-acetylchromen-2-one
UNII (FDA)	ID71XJ0D40

Computed Descriptors

Molecular Weight	188.18
XLogP3	1.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	188.047344113
Monoisotopic Mass	188.047344113
Topological Polar Surface Area	43.4
Heavy Atom Count	14
Formal Charge	0

Physical & Chemical Properties

LogP	1.5

Physical description & handling notes

• 131.6 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
• 125.65 Ų [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
• 145.44 Ų [M+K]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
• 131.02 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
• 143.02 Ų [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

Synonyms

3-Acetylcoumarin; 3949-36-8; 3-Acetyl-2H-chromen-2-one; Coumarin, 3-acetyl-; 2H-1-Benzopyran-2-one, 3-acetyl-; 3-acetyl-2H-1-benzopyran-2-one; 3-acetylbenzopyran-2-one; ID71XJ0D40; CHEBI:137384; NSC-31678; DTXSID10192627; RefChem:911115; DTXCID50115118; 223-541-6; 3-acetylchromen-2-one; 8-ACETYL DIMETHOXYCOUMARIN

Frequently Asked Questions

What are the CAS number and molecular formula of 3-Acetylcoumarin?

CAS 3949-36-8; molecular formula C11H8O3; molecular weight — g/mol.

What other names is 3-Acetylcoumarin known by?

3-Acetylcoumarin, 3949-36-8, 3-Acetyl-2H-chromen-2-one, Coumarin, 3-acetyl-, 2H-1-Benzopyran-2-one, 3-acetyl-, 3-acetyl-2H-1-benzopyran-2-one.

What are the key physical properties of 3-Acetylcoumarin?

LogP: 1.5.

Facts on this page are taken from PubChem (US National Library of Medicine) and Wikidata. Grade-specific data — assay, moisture, particle size, packaging, shelf life — is issued per batch on the COA and is not published here.