Cas no 25807-71-0 (1-Octanol, 2-butyl-,dihydrogen phosphate, zinc salt (1:1) (9CI))
25807-71-0 structure
Product Name:1-Octanol, 2-butyl-,dihydrogen phosphate, zinc salt (1:1) (9CI)
CAS No:25807-71-0
MF:C12H25O4PZn
MW:329.707261800766
CID:287857
PubChem ID:11970424
Update Time:2025-04-19
1-Octanol, 2-butyl-,dihydrogen phosphate, zinc salt (1:1) (9CI) Chemical and Physical Properties
Names and Identifiers
-
- 1-Octanol, 2-butyl-,dihydrogen phosphate, zinc salt (1:1) (9CI)
- Zinc 2-butyloctyl phosphate
- SCHEMBL10343600
- zinc mono(2-butyloctyl)phosphate
- NS00048399
- 25807-71-0
- CYNFVQATCBZAKL-UHFFFAOYSA-L
- DTXSID00948711
-
- Inchi： 1S/C12H27O4P.Zn/c1-3-5-7-8-10-12(9-6-4-2)11-16-17(13,14)15;/h12H,3-11H2,1-2H3,(H2,13,14,15);/q;+2/p-2
- InChI Key： CYNFVQATCBZAKL-UHFFFAOYSA-L
- SMILES： [Zn+2].P(=O)([O-])([O-])OCC(CCCC)CCCCCC
Computed Properties
- Exact Mass: 328.07825
- Monoisotopic Mass: 328.078192
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 18
- Rotatable Bond Count: 10
- Complexity: 203
- Covalently-Bonded Unit Count: 2
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 72.4
Experimental Properties
- Boiling Point: 380.2°C at 760 mmHg
- Flash Point: 183.7°C
- PSA: 72.42
- LogP: 4.74640
1-Octanol, 2-butyl-,dihydrogen phosphate, zinc salt (1:1) (9CI) Related Literature
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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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J. Zagora,M. Vosla?,L. Schreiberová,I. Schreiber Phys. Chem. Chem. Phys., 2002,4, 1284-1291
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Qiao Song,Angela Bamesberger,Lingyun Yang,Haley Houtwed,Haishi Cao Analyst, 2014,139, 3588-3592
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