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Molecule
1-(Phenylmethyl) Propanedioate
CAS: 40204-26-0 · C10H10O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 40204-26-0
- Molecular Formula
- C10H10O4
- Molecular Mass
- 194.19 g/mol
Identifiers
CAS Registry Number
40204-26-0
SMILES
O=C(O)CC(=O)OCc1ccccc1
InChI Key
CFLAHQSWDKNWPW-UHFFFAOYSA-N
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)
Names and Synonyms
- 1-(Phenylmethyl) Propanedioate Synonym
- Propanedioic acid, 1-(phenylmethyl) ester Synonym
- Propanedioic acid, mono(phenylmethyl) ester Synonym
- 1-(Phenylmethyl) propanedioate Synonym
- Monobenzyl malonate Synonym
- Benzyl hemimalonate Synonym
- Malonic acid monobenzyl ester Synonym
- 2-(Benzyloxycarbonyl)acetic acid Synonym
- Benzyl hydrogen malonate Synonym
- (Benzyloxycarbonyl)acetic acid Synonym
- 3-(Benzyloxy)-3-oxopropanoic acid Synonym
- 3-Oxo-3-phenylmethoxypropanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.19 g/mol | CAS Common Chemistry |
| 194.18600000000004 g/mol | RDKit | |
| 194.186 g/mol | RDKit | |
| Density | 1.07 g/cm³ | CAS Common Chemistry |
| 1.0737 g/cm3 @ 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 |
| 63.6 Ų | RDKit | |
| LogP | 1.2045000000000001 | RDKit |
| 1.2045 | RDKit | |
| Molar Refractivity | 48.49080000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | 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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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 194.19 g/mol; density = 1.070 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H10O4.
