Cas no 67389-66-6 (Benzoic acid, 3-(hexadecyloxy)-)
67389-66-6 structure
Product Name:Benzoic acid, 3-(hexadecyloxy)-
CAS No:67389-66-6
MF:C23H38O3
MW:362.54602766037
CID:1716732
PubChem ID:4101766
Update Time:2025-04-21
Benzoic acid, 3-(hexadecyloxy)- Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid, 3-(hexadecyloxy)-
- AKOS024430392
- SCHEMBL25788038
- 3-(Hexadecyloxy)benzoic acid
- 67389-66-6
-
- Inchi： 1S/C23H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-26-22-18-16-17-21(20-22)23(24)25/h16-18,20H,2-15,19H2,1H3,(H,24,25)
- InChI Key： SOPXDWKIHUVGSG-UHFFFAOYSA-N
- SMILES： O(C1C=CC=C(C(=O)O)C=1)CCCCCCCCCCCCCCCC
Computed Properties
- Exact Mass: 362.28224
- Monoisotopic Mass: 362.28209507g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 26
- Rotatable Bond Count: 17
- Complexity: 329
- 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: 9.3
- Topological Polar Surface Area: 46.5?2
Experimental Properties
- PSA: 46.53
Benzoic acid, 3-(hexadecyloxy)- Related Literature
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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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Xing Zhao,Lu Bai,Rui-Ying Bao,Zheng-Ying Liu,Ming-Bo Yang,Wei Yang RSC Adv., 2017,7, 46297-46305
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Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
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Domenico Lombardo,Gianmarco Munaò,Pietro Calandra,Luigi Pasqua,Maria Teresa Caccamo Phys. Chem. Chem. Phys., 2019,21, 11983-11991
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