Back to Search
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
Names and Synonyms:
Methyl Caffeate
2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, methyl ester
Cinnamic acid, 3,4-dihydroxy-, methyl ester
Methyl caffeate
Caffeic acid methyl ester
Methyl 3,4-dihydroxycinnamate
Methyl caffeoate
Identifiers:
SMILES:
COC(=O)C=Cc1ccc(O)c(O)c1
InChI:
InChI=1S/C10H10O4/c1-14-10(13)5-3-7-2-4-8(11)9(12)6-7/h2-6,11-12H,1H3
Key Properties
Boiling Point
112-115 °C @ Press: 1 x 10-3 Torr
CAS Common Chemistry
Melting Point
152-153 °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 | 194.19 g/mol | CAS Common Chemistry |
| 194.18599999999998 g/mol | RDKit | |
| 194.0579088 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 |
| Molar Refractivity | 50.821600000000025 | RDKit |
