3D Mol Similar

3-hydroxy-2-heptanone

: Iupac Name：3-hydroxyheptan-2-one; CAS No.: 68113-60-0; Molecular Weight：130.187; Modify Date.: 2022-10-28 12:29

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1. Names and Identifiers

: 1.1 Name; 3-hydroxy-2-heptanone; 1.2 Synonyms; 2-heptanon-3-ol 2-Heptanone,3-hydroxy 3-Hydroxy-heptan-2-on 3-hydroxy-heptan-2-one Butyl-acetyl-carbinol

1.3 CAS No.: 68113-60-0

1.4 CID: 9942152

1.5 Molecular Formula: C7H14O2 (isomer)

1.6 Inchi: CGEJGVJCYONJRA-UHFFFAOYNA-N

1.7 InChIkey: CGEJGVJCYONJRA-UHFFFAOYNA-N

1.8 Canonical Smiles: CCCCC(O)C(C)=O

1.9 Isomers Smiles: CCCCC(O)C(C)=O

2. Properties

2.1 Precise Quality: 130.09900

2.1 PSA: 37.30000

2.1 logP: 1.12650

3. Synthesis Route

68113-60-0Total: 8 Synthesis Route

2033-49-0

68113-60-0

Literatures:
Horiuchi, C. Akira; Takeda, Akinori; Chai, Wen; Ohwada, Kishoh; Ji, Shun-Jun; Takahashi, T. Tomoyoshi Tetrahedron Letters, 2003 , vol. 44, # 52 p. 9307 - 9311
Yield: ~86%

3100-08-1

68113-60-0

Literatures:
Scheid, Guenther; Kuit, Wouter; Ruijter, Eelco; Orru, Romano V. A.; Henke, Erik; Bornscheuer, Uwe; Wessjohann, Ludger A. European Journal of Organic Chemistry, 2004 , # 5 p. 1063 - 1074
Yield: null

17046-02-5

68113-60-0

Literatures:
Venus-Danilowa; Kasimirowa Zhurnal Obshchei Khimii, 1948 , vol. 18, p. 1819 Chem.Abstr., 1949 , p. 3791 Full Text Show Details Kirrmann; Krattiger Bulletin de la Societe Chimique de France, 1953 , p. 225,226
Yield: null

View all

4. Computational chemical data

Molecular Weight: 130.187g/mol
Molecular Formula: C₇H₁₄O₂
Compound Is Canonicalized: True
XLogP3-AA: 1.1
Exact Mass: 130.099379685
Monoisotopic Mass: 130.099379685
Complexity: 88.9
Rotatable Bond Count: 4
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 2
Topological Polar Surface Area: 37.3
Heavy Atom Count: 9
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: AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICAAAAAgAIAIAQAAIAAAAAAAAAAAFAAAAAEBIAAAAAQAAEAAAAAAGIiAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

6. Realated Product Infomation

17046-01-4 2-Heptanone, 1-hydroxy-

100761-20-4 (5R)-5-Hydroxy-1,7-diphenyl-3-heptanone

79559-61-8 5-HYDROXY-7-(4''-HYDROXY-3''-METHOXYPHENYL)-1-PHENYL-3-HEPTANONE

110-43-0 2-Heptanone

123-19-3 4-Heptanone

106-35-4 3-Heptanone

105955-04-2 5-Hydroxy-1-(4-hydroxyphenyl)-7-phenyl-3-heptanone

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