Cas no 104899-76-5 (Octacosanoic acid, phenylmethyl ester)
104899-76-5 structure
Product Name:Octacosanoic acid, phenylmethyl ester
CAS No:104899-76-5
MF:C35H62O2
MW:514.865591526031
CID:1146417
PubChem ID:71333361
Update Time:2025-04-20
Octacosanoic acid, phenylmethyl ester Chemical and Physical Properties
Names and Identifiers
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- Octacosanoic acid, phenylmethyl ester
- benzyl octacosanoate
- 104899-76-5
- DTXSID70761636
-
- Inchi： 1S/C35H62O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-32-35(36)37-33-34-30-27-26-28-31-34/h26-28,30-31H,2-25,29,32-33H2,1H3
- InChI Key： ZNQFQCYMBZOKPV-UHFFFAOYSA-N
- SMILES： O(CC1C=CC=CC=1)C(CCCCCCCCCCCCCCCCCCCCCCCCCCC)=O
Computed Properties
- Exact Mass: 514.47526
- Monoisotopic Mass: 514.47498122g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 37
- Rotatable Bond Count: 29
- Complexity: 454
- 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: 15.4
- Topological Polar Surface Area: 26.3?2
Experimental Properties
- PSA: 26.3
Octacosanoic acid, phenylmethyl ester Related Literature
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Guiying Zhang,Maosheng Cheng,Yanni Li,Keliang Liu,Lifeng Cai Chem. Commun., 2013,49, 11086-11088
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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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J. Zagora,M. Vosla?,L. Schreiberová,I. Schreiber Phys. Chem. Chem. Phys., 2002,4, 1284-1291
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Helga Garcia,Rui Ferreira,Marija Petkovic,Jamie L. Ferguson,Maria C. Leit?o,H. Q. Nimal Gunaratne,Luís Paulo N. Rebelo Green Chem., 2010,12, 367-369
104899-76-5 (Octacosanoic acid, phenylmethyl ester) Related Products
- 31161-71-4(Tetradecanoic acid,phenylmethyl ester)
- 103-40-2(Succinic Acid Monobenzyl Ester)
- 140-24-9(Dibenzyl sebacate)
- 103-43-5(dibenzyl succinate)
- 5396-89-4(Benzyl acetoacetate)
- 103-38-8(Benzyl isovalerate FCC)
- 103-37-7(Benzyl butyrate)
- 3089-55-2(Benzyl octyl adipate)
- 2451-84-5(Dibenzyl adipate)
- 189625-51-2(Octadecanedioic acid,1-(phenylmethyl) ester)
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