Cas no 695216-04-7 (1,3-Benzenedicarboxylic acid, 5-[(2E)-2-butenyloxy]-, monomethyl ester)
![1,3-Benzenedicarboxylic acid, 5-[(2E)-2-butenyloxy]-, monomethyl ester structure](https://ossimg.kuujia.com/scimg/695500/695216-04-7x500.png)
695216-04-7 structure
Product Name:1,3-Benzenedicarboxylic acid, 5-[(2E)-2-butenyloxy]-, monomethyl ester
CAS No:695216-04-7
MF:C13H14O5
MW:250.247264385223
CID:391669
PubChem ID:92016596
Update Time:2025-04-19
1,3-Benzenedicarboxylic acid, 5-[(2E)-2-butenyloxy]-, monomethyl ester Chemical and Physical Properties
Names and Identifiers
-
- 1,3-Benzenedicarboxylic acid, 5-[(2E)-2-butenyloxy]-, monomethyl ester
- 3-but-2-enoxy-5-methoxycarbonylbenzoate
- 5-But-2-enyloxy-isophthalic acid monomethyl ester
- A1-02244
- 695216-04-7
-
- Inchi： 1S/C13H14O5/c1-3-4-5-18-11-7-9(12(14)15)6-10(8-11)13(16)17-2/h3-4,6-8H,5H2,1-2H3,(H,14,15)/b4-3+
- InChI Key： XFCYEOGFGHWBEL-ONEGZZNKSA-N
- SMILES： O(C/C=C/C)C1C=C(C(=O)O)C=C(C(=O)OC)C=1
Computed Properties
- Exact Mass: 249.07629
- Monoisotopic Mass: 250.08412354g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 18
- Rotatable Bond Count: 6
- Complexity: 323
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 1
- Undefined Bond Stereocenter Count: 0
- XLogP3: 2.1
- Topological Polar Surface Area: 72.8?2
Experimental Properties
- PSA: 75.66
1,3-Benzenedicarboxylic acid, 5-[(2E)-2-butenyloxy]-, monomethyl ester Related Literature
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Robert J. Meagher,Anson V. Hatch,Ronald F. Renzi,Anup K. Singh Lab Chip, 2008,8, 2046-2053
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Chongyang Zhu,Xiaojia Bian,Xin Jia,Ning Tang,Yongqiang Cheng Food Funct., 2020,11, 10635-10644
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Mark D. Allendorf,Alauddin Ahmed,Tom Autrey,Jeffrey Camp,Eun Seon Cho,Maciej Haranczyk,Abhi Karkamkar,Di-Jia Liu,Katie R. Meihaus,Iffat H. Nayyar,Roman Nazarov,Donald J. Siegel,Vitalie Stavila,Jeffrey J. Urban,Srimukh Prasad Veccham,Brandon C. Wood Energy Environ. Sci., 2018,11, 2784-2812
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Sandip Gangadhar Balwe,Yeon Tae Jeong Org. Biomol. Chem., 2018,16, 1287-1296
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