Cas no 895240-87-6 (Benzoic acid, 4-methoxy-3-(4-methoxybutyl)-)
895240-87-6 structure
Product Name:Benzoic acid, 4-methoxy-3-(4-methoxybutyl)-
CAS No:895240-87-6
MF:C13H18O4
MW:238.279624462128
CID:1942306
PubChem ID:59512335
Update Time:2025-04-21
Benzoic acid, 4-methoxy-3-(4-methoxybutyl)- Chemical and Physical Properties
Names and Identifiers
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- Benzoic acid, 4-methoxy-3-(4-methoxybutyl)-
- DB-106878
- 895240-87-6
- SCHEMBL2936640
- HQWWGWWGOLHEFG-UHFFFAOYSA-N
- 4-Methoxy-3-(4-methoxy-butyl)-benzoic acid
-
- Inchi： 1S/C13H18O4/c1-16-8-4-3-5-10-9-11(13(14)15)6-7-12(10)17-2/h6-7,9H,3-5,8H2,1-2H3,(H,14,15)
- InChI Key： HQWWGWWGOLHEFG-UHFFFAOYSA-N
- SMILES： O(C)CCCCC1C=C(C(=O)O)C=CC=1OC
Computed Properties
- Exact Mass: 238.12050905Da
- Monoisotopic Mass: 238.12050905Da
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- 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: 2.2
- Topological Polar Surface Area: 55.8?2
Benzoic acid, 4-methoxy-3-(4-methoxybutyl)- Related Literature
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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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Norihito Fukui,Keisuke Fujimoto,Hideki Yorimitsu,Atsuhiro Osuka Dalton Trans., 2017,46, 13322-13341
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Tao Wang,Yangyang Liu,Yue Deng,Hongbo Fu,Jianmin Chen Environ. Sci.: Nano, 2018,5, 1821-1833
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J. Zagora,M. Vosla?,L. Schreiberová,I. Schreiber Phys. Chem. Chem. Phys., 2002,4, 1284-1291
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Jacob S. Jordan,Evan R. Williams Analyst, 2021,146, 2617-2625
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