Cas no 895240-72-9 (Benzoic acid, 3-(3-methoxypropoxy)-4-methyl-, methyl ester)
895240-72-9 structure
Product Name:Benzoic acid, 3-(3-methoxypropoxy)-4-methyl-, methyl ester
CAS No:895240-72-9
MF:C13H18O4
MW:238.279624462128
CID:1942228
PubChem ID:68447108
Update Time:2025-04-21
Benzoic acid, 3-(3-methoxypropoxy)-4-methyl-, methyl ester Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid, 3-(3-methoxypropoxy)-4-methyl-, methyl ester
- methyl 3-(3-methoxypropoxy)-4-methylbenzoate
- VKYSERVCYHGKFU-UHFFFAOYSA-N
- SCHEMBL2934574
- DB-334509
- 3-(3-Methoxy-propoxy)-4-methyl-benzoic acid methyl ester
- 895240-72-9
-
- Inchi： 1S/C13H18O4/c1-10-5-6-11(13(14)16-3)9-12(10)17-8-4-7-15-2/h5-6,9H,4,7-8H2,1-3H3
- InChI Key： VKYSERVCYHGKFU-UHFFFAOYSA-N
- SMILES： O(C1C=C(C(=O)OC)C=CC=1C)CCCOC
Computed Properties
- Exact Mass: 238.12050905Da
- Monoisotopic Mass: 238.12050905Da
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 17
- Rotatable Bond Count: 7
- Complexity: 229
- 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: 2.3
- Topological Polar Surface Area: 44.8?2
Benzoic acid, 3-(3-methoxypropoxy)-4-methyl-, methyl ester Related Literature
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Olga Guselnikova,Gérard Audran,Jean-Patrick Joly,Andrii Trelin,Evgeny V. Tretyakov,Vaclav Svorcik,Oleksiy Lyutakov,Sylvain R. A. Marque Chem. Sci., 2021,12, 4154-4161
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Alexandre Vimont,Arnaud Travert,Philippe Bazin,Jean-Claude Lavalley,Marco Daturi,Christian Serre,Gérard Férey,Sandrine Bourrelly,Philip L. Llewellyn Chem. Commun., 2007, 3291-3293
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Yong Ping Huang,Tao Tao,Zheng Chen,Wei Han,Ying Wu,Chunjiang Kuang,Shaoxiong Zhou,Ying Chen J. Mater. Chem. A, 2014,2, 18831-18837
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Ivor Lon?ari? Phys. Chem. Chem. Phys., 2015,17, 9436-9445
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Zhiyan Chen,Nan Wu,Yaobing Wang,Bing Wang,Yingde Wang J. Mater. Chem. A, 2018,6, 516-526
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