Cas no 206656-19-1 (Pentanoic acid, 5-(4-formyl-3-hydroxyphenoxy)-, methyl ester)
206656-19-1 structure
Product Name:Pentanoic acid, 5-(4-formyl-3-hydroxyphenoxy)-, methyl ester
CAS No:206656-19-1
MF:C13H16O5
MW:252.263144493103
CID:1399520
PubChem ID:12164921
Update Time:2025-04-20
Pentanoic acid, 5-(4-formyl-3-hydroxyphenoxy)-, methyl ester Chemical and Physical Properties
Names and Identifiers
-
- Pentanoic acid, 5-(4-formyl-3-hydroxyphenoxy)-, methyl ester
- methyl 5-(4-formyl-3-hydroxyphenoxy)pentanoate
- 206656-19-1
- DTXSID50478997
- AKOS015966059
- SCHEMBL7072470
-
- Inchi： 1S/C13H16O5/c1-17-13(16)4-2-3-7-18-11-6-5-10(9-14)12(15)8-11/h5-6,8-9,15H,2-4,7H2,1H3
- InChI Key： ANNLTIWNGIDYAI-UHFFFAOYSA-N
- SMILES： O(C1C=CC(C=O)=C(C=1)O)CCCCC(=O)OC
Computed Properties
- Exact Mass: 252.09978
- Monoisotopic Mass: 252.09977361g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 18
- Rotatable Bond Count: 8
- Complexity: 266
- 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: 2.1
- Topological Polar Surface Area: 72.8?2
Experimental Properties
- PSA: 72.83
Pentanoic acid, 5-(4-formyl-3-hydroxyphenoxy)-, methyl ester Related Literature
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Christopher J. Harrison,Kyle J. Berean,Enrico Della Gaspera,Jian Zhen Ou,Richard B. Kaner,Kourosh Kalantar-zadeh,Torben Daeneke Nanoscale, 2016,8, 16276-16283
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Min Kim,Jae-Joon Lee,Tengling Ye,Panagiotis E. Keivanidis,Kilwon Cho J. Mater. Chem. C, 2020,8, 1686-1696
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Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
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Jing Yu,Yu-Qi Lyu,Jiapeng Liu,Mohammed B. Effat,Junxiong Wu J. Mater. Chem. A, 2019,7, 17995-18002
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