Back to Search
Molecule
2-Phosphonobutane-1,2,4-Tricarboxylic Acid
CAS: 37971-36-1 · C7H11O9P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 37971-36-1
- Molecular Formula
- C7H11O9P
- Molecular Mass
- 270.13 g/mol
Identifiers
CAS Registry Number
37971-36-1
SMILES
O=C(O)CCC(CC(=O)O)(C(=O)O)P(=O)(O)O
InChI Key
SZHQPBJEOCHCKM-UHFFFAOYSA-N
InChI
InChI=1S/C7H11O9P/c8-4(9)1-2-7(6(12)13,3-5(10)11)17(14,15)16/h1-3H2,(H,8,9)(H,10,11)(H,12,13)(H2,14,15,16)
Names and Synonyms
- 2-Phosphonobutane-1,2,4-Tricarboxylic Acid Synonym
- 1,2,4-Butanetricarboxylic acid, 2-phosphono- Synonym
- 2-Phosphono-1,2,4-butanetricarboxylic acid Synonym
- 1,2,4-Tricarboxy-sec-butylphosphonic acid Synonym
- PBS-AM Synonym
- PBTC Synonym
- Phosphonobutanetricarboxylic acid Synonym
- Dequest 7000 Synonym
- Bayhibit AM Synonym
- Cublen P 50 Synonym
- PBTCA Synonym
- Belclene 650 Synonym
- Mayoquest 2100 Synonym
- Chelest PH 430 Synonym
- PBDCA Synonym
- 3-Carboxy-3-phosphonohexanedioic acid Synonym
- Bayhibit AM 50 Synonym
- 2-Phosphonobutane-1,2,4-tricarboxylic acid Synonym
- 2-Phosphonbutane-1,2,4-tricarboxylic acid Synonym
- JH 906 Synonym
- 2-Phosphonobutyl-1,2,4-tricarboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 270.13 g/mol | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCC(C(=O)O)(CC(=O)O)P(=O)(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C7H11O9P/c8-4(9)1-2-7(6(12)13,3-5(10)11)17(14,15)16/h1-3H2,(H,8,9)(H,10,11)(H,12,13)(H2,14,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=SZHQPBJEOCHCKM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Phosphonobutane-1,2,4-tricarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 169.42999999999998 Ų | RDKit |
| 169.43 Ų | RDKit | |
| 183.02 Ų | chempirical lib | |
| LogP | -0.673 | RDKit |
| Molar Refractivity | 51.53350000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 270.01406856200003 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 = 270.13 g/mol. Edit any field — others recompute live.
