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Molecule
Melilotic Acid
CAS: 495-78-3 · C9H10O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 495-78-3
- Molecular Formula
- C9H10O3
- Molecular Mass
- 166.18 g/mol
Identifiers
CAS Registry Number
495-78-3
SMILES
O=C(O)CCc1ccccc1O
InChI Key
CJBDUOMQLFKVQC-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,10H,5-6H2,(H,11,12)
Names and Synonyms
- Melilotic Acid Common Name
- Benzenepropanoic acid, 2-hydroxy- Synonym
- Hydrocinnamic acid, o-hydroxy- Synonym
- 2-Hydroxybenzenepropanoic acid Synonym
- Melilotic acid Synonym
- o-Hydroxyphenylpropionic acid Synonym
- Hydro-o-coumaric acid Synonym
- Hydrocoumaric acid Synonym
- o-Hydroxyhydrocinnamic acid Synonym
- 3-(2-Hydroxyphenyl)propanoic acid Synonym
- Salicylacetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Name | Melilotic acid | CAS Common Chemistry |
| Molecular Mass | 166.18 g/mol | CAS Common Chemistry |
| 166.176 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCC=1C=CC=CC1O | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,10H,5-6H2,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=CJBDUOMQLFKVQC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 163 °C | 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 | 1.4094 | RDKit |
| 1.27 | chempirical lib | |
| Molar Refractivity | 44.06360000000003 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
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MW = 166.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10O3.
