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Tropic Acid
CAS: 529-64-6 | C9H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
529-64-6
Molecular Formula:
C9H10O3
Molecular Mass:
166.18 g/mol
Names and Synonyms:
Tropic Acid
Benzeneacetic acid, α-(hydroxymethyl)-
Tropic acid, (±)-
Benzeneacetic acid, α-(hydroxymethyl)-, (±)-
α-(Hydroxymethyl)benzeneacetic acid
(±)-Tropic acid
dl-Tropic acid
DL-Tropic acid
Tropic acid
2-Phenylhydracrylic acid
3-Hydroxy-2-phenylpropionic acid
(±)-2-Phenyl-3-hydroxypropionic acid
2-Phenyl-3-hydroxypropionic acid
(±)-3-Hydroxy-2-phenylpropionic acid
2-Phenyl-3-hydroxypropanoic acid
NSC 20990
3-Hydroxy-2-phenylpropanoicacid
Identifiers:
SMILES:
O=C(O)C(CO)c1ccccc1
InChI:
InChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)
Key Properties
Melting Point
118 °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 | 166.18 g/mol | CAS Common Chemistry |
| 166.17600000000002 g/mol | RDKit | |
| 166.06299418 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tropic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(C=1C=CC=CC1)CO | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=JACRWUWPXAESPB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 118 °C | CAS Common Chemistry |
| Name | (±)-Tropic acid | CAS Common Chemistry |
| Tropic acid | CAS Common Chemistry | |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 0.8471 | RDKit |
| Molar Refractivity | 43.90460000000002 | RDKit |
