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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
Names and Synonyms:
2-Phosphonobutane-1,2,4-Tricarboxylic Acid
1,2,4-Butanetricarboxylic acid, 2-phosphono-
2-Phosphono-1,2,4-butanetricarboxylic acid
1,2,4-Tricarboxy-sec-butylphosphonic acid
PBS-AM
PBTC
Phosphonobutanetricarboxylic acid
Dequest 7000
Bayhibit AM
Cublen P 50
PBTCA
Belclene 650
Mayoquest 2100
Chelest PH 430
PBDCA
3-Carboxy-3-phosphonohexanedioic acid
Bayhibit AM 50
2-Phosphonobutane-1,2,4-tricarboxylic acid
2-Phosphonbutane-1,2,4-tricarboxylic acid
JH 906
2-Phosphonobutyl-1,2,4-tricarboxylic acid
Identifiers:
SMILES:
O=C(O)CCC(CC(=O)O)(C(=O)O)P(=O)(O)O
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)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 270.13 g/mol | CAS Common Chemistry |
| 270.01406856200003 g/mol | RDKit | |
| 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 |
| LogP | -0.673 | RDKit |
| Molar Refractivity | 51.53350000000001 | RDKit |
