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Molecule
Methyl Caffeate
CAS: 3843-74-1 · C10H10O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3843-74-1
- Molecular Formula
- C10H10O4
- Molecular Mass
- 194.19 g/mol
Identifiers
CAS Registry Number
3843-74-1
SMILES
COC(=O)C=Cc1ccc(O)c(O)c1
InChI Key
OCNYGKNIVPVPPX-UHFFFAOYSA-N
InChI
InChI=1S/C10H10O4/c1-14-10(13)5-3-7-2-4-8(11)9(12)6-7/h2-6,11-12H,1H3
Names and Synonyms
- Methyl Caffeate Synonym
- 2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, methyl ester Synonym
- Cinnamic acid, 3,4-dihydroxy-, methyl ester Synonym
- Methyl caffeate Synonym
- Caffeic acid methyl ester Synonym
- Methyl 3,4-dihydroxycinnamate Synonym
- Methyl caffeoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.19 g/mol | CAS Common Chemistry |
| 194.18599999999998 g/mol | RDKit | |
| 194.186 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Methyl_caffeate | CAS Common Chemistry |
| Boiling Point | 112-115 °C @ Press: 1 x 10-3 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C=CC1=CC=C(O)C(O)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H10O4/c1-14-10(13)5-3-7-2-4-8(11)9(12)6-7/h2-6,11-12H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OCNYGKNIVPVPPX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 152-153 °C | CAS Common Chemistry |
| Name | Methyl caffeate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.76 Ų | RDKit |
| LogP | 1.2839999999999998 | RDKit |
| 1.284 | RDKit | |
| Molar Refractivity | 50.821600000000025 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 194.0579088 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 194.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H10O4.
