Back to Search
Molecule
2,3,3,3-Tetrafluoro-2-[1,1,2,3,3,3-Hexafluoro-2-(1,1,2,2,3,3,3-Heptafluoropropoxy)Propoxy]Propanoic Acid
CAS: 13252-14-7 · C9HF17O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 13252-14-7
- Molecular Formula
- C9HF17O4
- Molecular Mass
- 496.07 g/mol
Identifiers
CAS Registry Number
13252-14-7
SMILES
O=C(O)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F
InChI Key
OIVQVBDAMYDDEM-UHFFFAOYSA-N
InChI
InChI=1S/C9HF17O4/c10-2(1(27)28,5(14,15)16)29-9(25,26)4(13,7(20,21)22)30-8(23,24)3(11,12)6(17,18)19/h(H,27,28)
Names and Synonyms
- 2,3,3,3-Tetrafluoro-2-[1,1,2,3,3,3-Hexafluoro-2-(1,1,2,2,3,3,3-Heptafluoropropoxy)Propoxy]Propanoic Acid Synonym
- Propanoic acid, 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]- Synonym
- Propionic acid, 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]- Synonym
- Propanoic acid, 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]- Synonym
- 2,3,3,3-Tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoic acid Synonym
- X 70-540-3 Synonym
- 2,3,3,3-Tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]-1-propanoic acid Synonym
- Perfluoro-2,5-dimethyl-3,6-dioxa-nonanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 496.07 g/mol | CAS Common Chemistry |
| 496.06899999999996 g/mol | RDKit | |
| 496.069 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C9HF17O4/c10-2(1(27)28,5(14,15)16)29-9(25,26)4(13,7(20,21)22)30-8(23,24)3(11,12)6(17,18)19/h(H,27,28) | CAS Common Chemistry |
| InChI Key | InChIKey=OIVQVBDAMYDDEM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,3,3,3-Tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 55.760000000000005 Ų | RDKit |
| 55.76 Ų | RDKit | |
| LogP | 4.9436 | RDKit |
| Molar Refractivity | 50.48979999999998 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 495.96033825200004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Convert
Quick conversion
MW = 496.07 g/mol. Edit any field — others recompute live.
