3D Mol Similar

2-METHOXYCYCLOPENTANONE

: Iupac Name：2-methoxycyclopentan-1-one; CAS No.: 35394-09-3; Molecular Weight：114.14; Modify Date.: 2022-11-02 00:47

Request For Quotation

1. Names and Identifiers

: 1.1 Name; 2-METHOXYCYCLOPENTANONE; 1.2 Synonyms; 2-methoxycyclopentan-1-one 2-METHOXYCYCLOPENTANONE

1.3 CAS No.: 35394-09-3

1.4 CID: 12476687

1.5 Molecular Formula: C6H10O2 (isomer)

1.6 Inchi: InChI=1S/C6H10O2/c1-8-6-4-2-3-5(6)7/h6H,2-4H2,1H3

1.7 InChIkey: OLNNYNLMEOFPET-UHFFFAOYSA-N

1.8 Canonical Smiles: COC1CCCC1=O

1.9 Isomers Smiles: COC1CCCC1=O

2. Properties

2.1 Density: 1.009

2.1 Boiling point: 165.653°C at 760 mmHg

2.1 Refractive index: 1.437

2.1 Flash Point: 56.073°C

2.1 PSA: 26.30000

2.1 logP: 0.75440

3. 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

View all

4. Synthesis Route

35394-09-3Total: 10 Synthesis Route

285-67-6 121 Suppliers

35394-09-3 1 Suppliers

Literatures:
Das, Goutam; Thornton, Edward R. Journal of the American Chemical Society, 1993 , vol. 115, # 4 p. 1302 - 1312
Yield: null

4065-92-3 4 Suppliers

35394-09-3 1 Suppliers

Literatures:
Guillerm-Dron,D. et al. Bulletin de la Societe Chimique de France, 1973 , p. 1417 - 1423
Yield: null

51233-74-0

35394-09-3 1 Suppliers

Literatures:
Guillerm-Dron,D. et al. Bulletin de la Societe Chimique de France, 1973 , p. 1417 - 1423
Yield: null

View all

5. Precursor and Product

precursor:

124-41-4

4065-92-3

542-92-7

285-67-6

113625-72-2

694-28-0

51233-74-0

22323-97-3

110-00-9

67-56-1

6. Computational chemical data

Molecular Weight: 114.14g/mol
Molecular Formula: C₆H₁₀O₂
Compound Is Canonicalized: True
XLogP3-AA: 0.4
Exact Mass: 114.068079557
Monoisotopic Mass: 114.068079557
Complexity: 98.7
Rotatable Bond Count: 1
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 2
Topological Polar Surface Area: 26.3
Heavy Atom Count: 8
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 1
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADccBgMAAAAAAAAAAAAAAAAAAAAYAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACBSggAICAAAABAAIAIAQAAIAAAAAAAAAAAFAAAAAABIAAAQAAAAEAAAAAACIBAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

Recently Updated : 1566722-26-6 1565025-23-1 1564889-53-7 1566621-11-1 1566247-71-9 1566157-97-8 1566246-39-6 1564860-12-3 1565492-22-9 1566156-49-7