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Molecule
Benzeneacetic Acid, Α-Formyl-, Methyl Ester
CAS: 5894-79-1 · C10H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5894-79-1
- Molecular Formula
- C10H10O3
- Molecular Mass
- 178.19 g/mol
Identifiers
CAS Registry Number
5894-79-1
SMILES
COC(=O)C(C=O)c1ccccc1
InChI Key
ORJFSDFCHJQCOH-UHFFFAOYSA-N
InChI
InChI=1S/C10H10O3/c1-13-10(12)9(7-11)8-5-3-2-4-6-8/h2-7,9H,1H3
Names and Synonyms
- Benzeneacetic Acid, Α-Formyl-, Methyl Ester Systematic Name
- Benzeneacetic acid, α-formyl-, methyl ester Synonym
- Malonaldehydic acid, phenyl-, methyl ester Synonym
- Methyl formylphenylacetate Synonym
- Methyl α-formylbenzeneacetate Synonym
- Methyl α-formylphenylacetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.19 g/mol | CAS Common Chemistry |
| 178.187 g/mol | RDKit | |
| Canonical SMILES | O=CC(C(=O)OC)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H10O3/c1-13-10(12)9(7-11)8-5-3-2-4-6-8/h2-7,9H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ORJFSDFCHJQCOH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 104 °C | CAS Common Chemistry |
| Name | Benzeneacetic acid, α-formyl-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 1.1421 | RDKit |
| Molar Refractivity | 47.26300000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 178.06299418 g/mol | RDKit |
| Boiling Point | 135-136 °C @ 14 Torr | CAS Common Chemistry |
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 = 178.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H10O3.
