Cas no 112763-98-1 (5-(benzyloxy)-2-hexyl-3-hydroxyhexadecanoic acid)
112763-98-1 structure
Product Name:5-(benzyloxy)-2-hexyl-3-hydroxyhexadecanoic acid
CAS No:112763-98-1
MF:C29H50O4
MW:462.704909801483
CID:1200737
PubChem ID:13817931
Update Time:2025-04-20
5-(benzyloxy)-2-hexyl-3-hydroxyhexadecanoic acid Chemical and Physical Properties
Names and Identifiers
-
- 5-(benzyloxy)-2-hexyl-3-hydroxyhexadecanoic acid
- hexadecanoic acid, 2-hexyl-3-hydroxy-5-(phenylmethoxy)-
- LogP
- (5R)-5-(benzyloxy)-3-hydroxy-2-hexylhexadecanoic acid
- 2-Hexyl-3-hydroxy-5-(phenylmethoxy)hexadecanoic acid
- 112763-98-1
- SCHEMBL8780213
- DTXSID501220369
-
- Inchi： 1S/C29H50O4/c1-3-5-7-9-10-11-12-13-17-21-26(33-24-25-19-15-14-16-20-25)23-28(30)27(29(31)32)22-18-8-6-4-2/h14-16,19-20,26-28,30H,3-13,17-18,21-24H2,1-2H3,(H,31,32)
- InChI Key： NYMBAVXCWMVOCP-UHFFFAOYSA-N
- SMILES： O(CC1C=CC=CC=1)C(CCCCCCCCCCC)CC(C(C(=O)O)CCCCCC)O
Computed Properties
- Exact Mass: 462.3711
- Monoisotopic Mass: 462.37091007g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 33
- Rotatable Bond Count: 22
- Complexity: 447
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 3
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 9.6
- Topological Polar Surface Area: 66.8?2
Experimental Properties
- Density: 0.987
- Boiling Point: 598.4°C at 760 mmHg
- Flash Point: 184.5°C
- Refractive Index: 1.5
- PSA: 66.76
- LogP: 7.91490
5-(benzyloxy)-2-hexyl-3-hydroxyhexadecanoic acid Related Literature
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Amit Kumar Majhi,Subbarao Kanchi,V. Venkataraman,K. G. Ayappa,Prabal K. Maiti Soft Matter, 2015,11, 8632-8640
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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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Yaling Zhang,Chunhui Dai,Shiwei Zhou,Bin Liu Chem. Commun., 2018,54, 10092-10095
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Andreas Nenning,Manuel Holzmann,Jürgen Fleig,Alexander K. Opitz Mater. Adv., 2021,2, 5422-5431
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Shaun D. Wong,Edward I. Solomon Dalton Trans., 2014,43, 17567-17577
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