Cas no 21903-53-7 (1-Hexen-3-one, 4-methyl-1-phenyl-)
21903-53-7 structure
Product Name:1-Hexen-3-one, 4-methyl-1-phenyl-
CAS No:21903-53-7
MF:C13H16O
MW:188.265543937683
CID:1409324
PubChem ID:329357
Update Time:2025-04-20
1-Hexen-3-one, 4-methyl-1-phenyl- Chemical and Physical Properties
Names and Identifiers
-
- 1-Hexen-3-one, 4-methyl-1-phenyl-
- 4-methyl-1-phenylhex-1-en-3-one
- 21903-53-7
- WFGOLZASNPMUPD-UHFFFAOYSA-N
- DS-015235
- 4-Methyl-1-phenyl-hex-1-en-3-one
- SCHEMBL7933720
- 4-Methyl-1-phenyl-1-hexen-3-one
- DTXSID201304302
-
- Inchi： 1S/C13H16O/c1-3-11(2)13(14)10-9-12-7-5-4-6-8-12/h4-11H,3H2,1-2H3
- InChI Key： WFGOLZASNPMUPD-UHFFFAOYSA-N
- SMILES： O=C(C=CC1C=CC=CC=1)C(C)CC
Computed Properties
- Exact Mass: 188.12018
- Monoisotopic Mass: 188.120115130g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 1
- Heavy Atom Count: 14
- Rotatable Bond Count: 4
- Complexity: 199
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 1
- XLogP3: 3.4
- Topological Polar Surface Area: 17.1?2
Experimental Properties
- PSA: 17.07
1-Hexen-3-one, 4-methyl-1-phenyl- Related Literature
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Jacob S. Jordan,Evan R. Williams Analyst, 2021,146, 2617-2625
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Kay S. McMillan,Anthony G. McCluskey,Annette Sorensen,Marie Boyd,Michele Zagnoni Analyst, 2016,141, 100-110
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Ana G. Neo,Ana Bornadiego,Jesús Díaz,Stefano Marcaccini,Carlos F. Marcos Org. Biomol. Chem., 2013,11, 6546-6555
-
A. B. F. da Silva,K. Capelle Phys. Chem. Chem. Phys., 2009,11, 4564-4569
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