Cas no 59231-33-3 (Hexadecanoic acid,isodecyl ester (9CI))
59231-33-3 structure
Product Name:Hexadecanoic acid,isodecyl ester (9CI)
CAS No:59231-33-3
MF:C26H52O2
MW:396.689888954163
CID:377229
PubChem ID:100991
Update Time:2025-04-19
Hexadecanoic acid,isodecyl ester (9CI) Chemical and Physical Properties
Names and Identifiers
-
- Hexadecanoic acid,isodecyl ester (9CI)
- 4,6-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]quinazoline
- 8-methylnonyl hexadecanoate
- Isodecyl palmitate
- ISODECYL PALMITATE [INCI]
- SCHEMBL290141
- NTH603K1F6
- 59231-33-3
- Q27285048
- Hexadecanoic acid, isodecyl ester
- UNII-NTH603K1F6
- EINECS 261-672-0
- NS00013776
-
- Inchi： 1S/C26H52O2/c1-4-5-6-7-8-9-10-11-12-13-14-17-20-23-26(27)28-24-21-18-15-16-19-22-25(2)3/h25H,4-24H2,1-3H3
- InChI Key： KUCCCVXLSQTKHH-UHFFFAOYSA-N
- SMILES： O(C(CCCCCCCCCCCCCCC)=O)CCCCCCCC(C)C
Computed Properties
- Exact Mass: 396.39696
- Monoisotopic Mass: 396.397
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 28
- Rotatable Bond Count: 23
- Complexity: 312
- 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: 11.7
- Topological Polar Surface Area: 26.3?2
Experimental Properties
- Density: 0.859
- Boiling Point: 431.9°C at 760 mmHg
- Flash Point: 219.2°C
- Refractive Index: 1.45
- PSA: 26.3
Hexadecanoic acid,isodecyl ester (9CI) Related Literature
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Yukiya Kitayama Polym. Chem., 2014,5, 2784-2792
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Marcin Czapla,Jack Simons Phys. Chem. Chem. Phys., 2018,20, 21739-21745
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Vishwesh Venkatraman,Marco Foscato,Vidar R. Jensen,Bj?rn K?re Alsberg J. Mater. Chem. A, 2015,3, 9851-9860
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Norihito Fukui,Keisuke Fujimoto,Hideki Yorimitsu,Atsuhiro Osuka Dalton Trans., 2017,46, 13322-13341
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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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