Cas no 100765-45-5 (3-Pentanone, 1-(4-methoxyphenyl)-4-methyl-)
100765-45-5 structure
Product Name:3-Pentanone, 1-(4-methoxyphenyl)-4-methyl-
CAS No:100765-45-5
MF:C13H18O2
MW:206.280824184418
CID:1128658
PubChem ID:14114267
Update Time:2025-04-20
3-Pentanone, 1-(4-methoxyphenyl)-4-methyl- Chemical and Physical Properties
Names and Identifiers
-
- 3-Pentanone, 1-(4-methoxyphenyl)-4-methyl-
- 1-(4-methoxyphenyl)-4-methylpentan-3-one
- 100765-45-5
- DTXSID90556061
- AKOS013827538
- SCHEMBL2735609
-
- Inchi： 1S/C13H18O2/c1-10(2)13(14)9-6-11-4-7-12(15-3)8-5-11/h4-5,7-8,10H,6,9H2,1-3H3
- InChI Key： KKFCEJLGWHAPKO-UHFFFAOYSA-N
- SMILES： O=C(CCC1C=CC(=CC=1)OC)C(C)C
Computed Properties
- Exact Mass: 206.13074
- Monoisotopic Mass: 206.130679813g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 15
- Rotatable Bond Count: 5
- Complexity: 191
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 2.9
- Topological Polar Surface Area: 26.3?2
Experimental Properties
- PSA: 26.3
3-Pentanone, 1-(4-methoxyphenyl)-4-methyl- Related Literature
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Domenico Lombardo,Gianmarco Munaò,Pietro Calandra,Luigi Pasqua,Maria Teresa Caccamo Phys. Chem. Chem. Phys., 2019,21, 11983-11991
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Hongxia Li,Aikifa Raza,Qiaoyu Ge,Jin-You Lu,TieJun Zhang Soft Matter, 2020,16, 6841-6849
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Chao-Han Cheng,Wen-Zhen Wang,Shie-Ming Peng,I-Chia Chen Phys. Chem. Chem. Phys., 2017,19, 25471-25477
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Gang Pan,Yi-jie Bao,Jie Xu,Tao Liu,Cheng Liu,Yan-yan Qiu,Xiao-jing Shi,Hui Yu,Ting-ting Jia,Xia Yuan,Ze-ting Yuan,Yi-jun Cao RSC Adv., 2016,6, 42109-42119
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