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2-[[2-Methyl-1-(1-Oxopropoxy)Propoxy](4-Phenylbutyl)Phosphinyl]Acetic Acid
CAS: 123599-78-0 | C19H29O6P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
123599-78-0
Molecular Formula:
C19H29O6P
Molecular Mass:
384.41 g/mol
Names and Synonyms:
2-[[2-Methyl-1-(1-Oxopropoxy)Propoxy](4-Phenylbutyl)Phosphinyl]Acetic Acid
Acetic acid, 2-[[2-methyl-1-(1-oxopropoxy)propoxy](4-phenylbutyl)phosphinyl]-
Acetic acid, [[2-methyl-1-(1-oxopropoxy)propoxy](4-phenylbutyl)phosphinyl]-
2-[[2-Methyl-1-(1-oxopropoxy)propoxy](4-phenylbutyl)phosphinyl]acetic acid
2-((2-Methyl-1-(propionyloxy)propoxy)(4-phenylbutyl)phosphoryl)acetic acid
Identifiers:
SMILES:
CCC(=O)OC(OP(=O)(CCCCc1ccccc1)CC(=O)O)C(C)C
InChI:
InChI=1S/C19H29O6P/c1-4-18(22)24-19(15(2)3)25-26(23,14-17(20)21)13-9-8-12-16-10-6-5-7-11-16/h5-7,10-11,15,19H,4,8-9,12-14H2,1-3H3,(H,20,21)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 | 384.41 g/mol | CAS Common Chemistry |
| 384.4090000000001 g/mol | RDKit | |
| 384.170175278 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CP(=O)(OC(OC(=O)CC)C(C)C)CCCCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C19H29O6P/c1-4-18(22)24-19(15(2)3)25-26(23,14-17(20)21)13-9-8-12-16-10-6-5-7-11-16/h5-7,10-11,15,19H,4,8-9,12-14H2,1-3H3,(H,20,21) | CAS Common Chemistry |
| InChI Key | InChIKey=BGHVPSAAFKIBID-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-[[2-Methyl-1-(1-oxopropoxy)propoxy](4-phenylbutyl)phosphinyl]acetic acid | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 89.9 Ų | RDKit |
| LogP | 4.323900000000003 | RDKit |
| Molar Refractivity | 100.45030000000007 | RDKit |
