Cas no 100397-13-5 (4H-Pyran-4-one, 2-methyl-5-(phenylmethoxy)-)
100397-13-5 structure
Product Name:4H-Pyran-4-one, 2-methyl-5-(phenylmethoxy)-
CAS No:100397-13-5
MF:C13H12O3
MW:216.232583999634
CID:1125597
PubChem ID:5314171
Update Time:2025-04-20
4H-Pyran-4-one, 2-methyl-5-(phenylmethoxy)- Chemical and Physical Properties
Names and Identifiers
-
- 4H-Pyran-4-one, 2-methyl-5-(phenylmethoxy)-
- 3-benzyloxy-6-methyl-pyran-4(1H)-one
- 5-benzyloxy-2-methyl-4-pyrone
- SCHEMBL988885
- 2-methyl-5-phenylmethoxypyran-4-one
- 100397-13-5
- QTCDARUVRYYQMB-UHFFFAOYSA-N
- ghl.PD_Mitscher_leg0.185
- AKOS022191470
- DB-317169
- 5-(Benzyloxy)-2-methyl-4H-pyran-4-one
-
- Inchi： 1S/C13H12O3/c1-10-7-12(14)13(9-15-10)16-8-11-5-3-2-4-6-11/h2-7,9H,8H2,1H3
- InChI Key： QTCDARUVRYYQMB-UHFFFAOYSA-N
- SMILES： O(C1=COC(C)=CC1=O)CC1C=CC=CC=1
Computed Properties
- Exact Mass: 216.07866
- Monoisotopic Mass: 216.078644241g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 16
- Rotatable Bond Count: 3
- Complexity: 322
- 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: 2.2
- Topological Polar Surface Area: 35.5?2
Experimental Properties
- PSA: 35.53
4H-Pyran-4-one, 2-methyl-5-(phenylmethoxy)- Related Literature
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J. Xu,T. J. Carrocci,A. A. Hoskins Chem. Commun., 2016,52, 549-552
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Yi Cao,Yujiao Xiahou,Lixiang Xing,Xiang Zhang,Hong Li,ChenShou Wu,Haibing Xia Nanoscale, 2020,12, 20456-20466
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Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
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Qiaoe Wang,Meiling Lian,Xiaowen Zhu,Xu Chen RSC Adv., 2021,11, 192-197
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Guiying Zhang,Maosheng Cheng,Yanni Li,Keliang Liu,Lifeng Cai Chem. Commun., 2013,49, 11086-11088
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