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1-(Phenylmethyl) Propanedioate
CAS: 40204-26-0 | C10H10O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
40204-26-0
Molecular Formula:
C10H10O4
Molecular Mass:
194.19 g/mol
Names and Synonyms:
1-(Phenylmethyl) Propanedioate
Propanedioic acid, 1-(phenylmethyl) ester
Propanedioic acid, mono(phenylmethyl) ester
1-(Phenylmethyl) propanedioate
Monobenzyl malonate
Benzyl hemimalonate
Malonic acid monobenzyl ester
2-(Benzyloxycarbonyl)acetic acid
Benzyl hydrogen malonate
(Benzyloxycarbonyl)acetic acid
3-(Benzyloxy)-3-oxopropanoic acid
3-Oxo-3-phenylmethoxypropanoic acid
Identifiers:
SMILES:
O=C(O)CC(=O)OCc1ccccc1
InChI:
InChI=1S/C10H10O4/c11-9(12)6-10(13)14-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)
Key Properties
Melting Point
50.5 °C
CAS Common Chemistry
Density
1.07 g/cm³
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 |
| 194.18600000000004 g/mol | RDKit | |
| 194.0579088 g/mol | RDKit | |
| Density | 1.07 g/cm³ | CAS Common Chemistry |
| 1.0737 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(O)CC(=O)OCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H10O4/c11-9(12)6-10(13)14-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=CFLAHQSWDKNWPW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 50.5 °C | CAS Common Chemistry |
| Name | 1-(Phenylmethyl) propanedioate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.599999999999994 Ų | RDKit |
| LogP | 1.2045000000000001 | RDKit |
| Molar Refractivity | 48.49080000000002 | RDKit |
