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Molecule
4-Propoxymandelic Acid
CAS: 79694-16-9 · C11H14O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 79694-16-9
- Molecular Formula
- C11H14O4
- Molecular Mass
- 210.23 g/mol
Identifiers
CAS Registry Number
79694-16-9
SMILES
CCCOc1ccc(C(O)C(=O)O)cc1
InChI Key
UBHMYNPCDNGWBM-UHFFFAOYSA-N
InChI
InChI=1S/C11H14O4/c1-2-7-15-9-5-3-8(4-6-9)10(12)11(13)14/h3-6,10,12H,2,7H2,1H3,(H,13,14)
Names and Synonyms
- 4-Propoxymandelic Acid Systematic Name
- Benzeneacetic acid, α-hydroxy-4-propoxy- Synonym
- α-Hydroxy-4-propoxybenzeneacetic acid Synonym
- 4-Propoxymandelic acid Synonym
- Hydroxy(4-propoxyphenyl)acetic acid Synonym
- 2-Hydroxy-2-(4-propoxyphenyl)aceticacid Synonym
- 2-Hydroxy-2-(4-propoxyphenyl)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 210.23 g/mol | CAS Common Chemistry |
| 210.22899999999998 g/mol | RDKit | |
| 210.229 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(O)C1=CC=C(OCCC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H14O4/c1-2-7-15-9-5-3-8(4-6-9)10(12)11(13)14/h3-6,10,12H,2,7H2,1H3,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=UBHMYNPCDNGWBM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Propoxymandelic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.76 Ų | RDKit |
| LogP | 1.5934 | RDKit |
| Molar Refractivity | 54.823600000000035 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 210.089208928 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
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MW = 210.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
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Benzeneacetic acid, 4-ethoxy-3-methoxy-
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