Cas no 52189-68-1 (Benzoic acid, 2-hydroxy-4-methoxy-6-pentyl-)
52189-68-1 structure
Product Name:Benzoic acid, 2-hydroxy-4-methoxy-6-pentyl-
CAS No:52189-68-1
MF:C13H18O4
MW:238.279624462128
CID:360317
PubChem ID:14749100
Update Time:2025-04-19
Benzoic acid, 2-hydroxy-4-methoxy-6-pentyl- Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid, 2-hydroxy-4-methoxy-6-pentyl-
- 2-hydroxy-4-methoxy-6-pentylbenzoic acid
- DTXSID50563610
- 52189-68-1
- SCHEMBL23202636
- CHEBI:144166
- 4-O-methylolivetolcarboxylic acid
-
- Inchi： 1S/C13H18O4/c1-3-4-5-6-9-7-10(17-2)8-11(14)12(9)13(15)16/h7-8,14H,3-6H2,1-2H3,(H,15,16)
- InChI Key： JWSADSZPLGCVPA-UHFFFAOYSA-N
- SMILES： O(C)C1C=C(C(C(=O)O)=C(C=1)CCCCC)O
Computed Properties
- Exact Mass: 238.12054
- Monoisotopic Mass: 238.12050905g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 17
- Rotatable Bond Count: 6
- Complexity: 242
- 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: 4
- Topological Polar Surface Area: 66.8?2
Experimental Properties
- PSA: 66.76
Benzoic acid, 2-hydroxy-4-methoxy-6-pentyl- Related Literature
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Stephen P. Fletcher,Richard B. C. Jagt,Ben L. Feringa Chem. Commun., 2007, 2578-2580
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Xixi Li,Nanwei Zhu,Ruohan Li,Qinpu Zhang Anal. Methods, 2020,12, 3376-3381
-
Hamid Heydari,Mohammad B. Gholivand New J. Chem., 2017,41, 237-244
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Kathrin Kutlescha,Rhett Kempe New J. Chem., 2010,34, 1954-1960
-
Zhonghua Xiang,Chuanqi Fang,Sanhua Leng,Dapeng Cao J. Mater. Chem. A, 2014,2, 7662-7665
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