Back to Search
4-Hydroxybenzenebutanoic Acid
CAS: 7021-11-6 | C10H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7021-11-6
Molecular Formula:
C10H12O3
Molecular Mass:
180.20 g/mol
Names and Synonyms:
4-Hydroxybenzenebutanoic Acid
Benzenebutanoic acid, 4-hydroxy-
Butyric acid, 4-(p-hydroxyphenyl)-
4-Hydroxybenzenebutanoic acid
4-Carboxypropylphenol
NSC 131303
Identifiers:
SMILES:
O=C(O)CCCc1ccc(O)cc1
InChI:
InChI=1S/C10H12O3/c11-9-6-4-8(5-7-9)2-1-3-10(12)13/h4-7,11H,1-3H2,(H,12,13)
Key Properties
Boiling Point
128-200 °C @ Press: 0.4 Torr
CAS Common Chemistry
Melting Point
110-111 °C
CAS Common Chemistry
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 | 180.20 g/mol | CAS Common Chemistry |
| 180.203 g/mol | RDKit | |
| 180.078644244 g/mol | RDKit | |
| Boiling Point | 128-200 °C @ Press: 0.4 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCCC1=CC=C(O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O3/c11-9-6-4-8(5-7-9)2-1-3-10(12)13/h4-7,11H,1-3H2,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=WTDBNDAYNLGKGW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 110-111 °C | CAS Common Chemistry |
| Name | 4-Hydroxybenzenebutanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 1.7994999999999999 | RDKit |
| Molar Refractivity | 48.68060000000003 | RDKit |
