Back to Search
Molecule
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
Identifiers
CAS Registry Number
529-64-6
SMILES
O=C(O)C(CO)c1ccccc1
InChI Key
JACRWUWPXAESPB-UHFFFAOYSA-N
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)
Names and Synonyms
- Tropic Acid Synonym
- Benzeneacetic acid, α-(hydroxymethyl)- Synonym
- Tropic acid, (±)- Synonym
- Benzeneacetic acid, α-(hydroxymethyl)-, (±)- Synonym
- α-(Hydroxymethyl)benzeneacetic acid Synonym
- (±)-Tropic acid Synonym
- dl-Tropic acid Synonym
- DL-Tropic acid Synonym
- Tropic acid Synonym
- 2-Phenylhydracrylic acid Synonym
- 3-Hydroxy-2-phenylpropionic acid Synonym
- (±)-2-Phenyl-3-hydroxypropionic acid Synonym
- 2-Phenyl-3-hydroxypropionic acid Synonym
- (±)-3-Hydroxy-2-phenylpropionic acid Synonym
- 2-Phenyl-3-hydroxypropanoic acid Synonym
- NSC 20990 Synonym
- 3-Hydroxy-2-phenylpropanoicacid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.18 g/mol | CAS Common Chemistry |
| 166.17600000000002 g/mol | RDKit | |
| 166.176 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 166.06299418 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
Convert
Quick conversion
MW = 166.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10O3.
