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Molecule
1,3-Diethyl 2-(Phenylmethyl)Propanedioate
CAS: 607-81-8 · C14H18O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 607-81-8
- Molecular Formula
- C14H18O4
- Molecular Mass
- 250.29 g/mol
Identifiers
CAS Registry Number
607-81-8
SMILES
CCOC(=O)C(Cc1ccccc1)C(=O)OCC
InChI Key
ICZLTZWATFXDLP-UHFFFAOYSA-N
InChI
InChI=1S/C14H18O4/c1-3-17-13(15)12(14(16)18-4-2)10-11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3
Names and Synonyms
- 1,3-Diethyl 2-(Phenylmethyl)Propanedioate Systematic Name
- Propanedioic acid, 2-(phenylmethyl)-, 1,3-diethyl ester Synonym
- Malonic acid, benzyl-, diethyl ester Synonym
- Propanedioic acid, (phenylmethyl)-, diethyl ester Synonym
- 1,3-Diethyl 2-(phenylmethyl)propanedioate Synonym
- Diethyl benzylmalonate Synonym
- Benzylmalonic acid diethyl ester Synonym
- 2-Benzylmalonic acid diethyl ester Synonym
- Diethyl 2-benzylmalonate Synonym
- 1,1-Bis(ethoxycarbonyl)-2-phenylethane Synonym
- (Phenylmethyl)propanedioic acid diethyl ester Synonym
- NSC 41169 Synonym
- NSC 631631 Synonym
- NSC 8720 Synonym
- Diethyl 2-benzylpropanedioate Synonym
- 1,3-Diethyl 2-benzylpropanedioate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 250.29 g/mol | CAS Common Chemistry |
| 250.29399999999998 g/mol | RDKit | |
| 250.294 g/mol | RDKit | |
| Density | 1.08 g/cm³ | CAS Common Chemistry |
| 1.0763 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 300 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C(C(=O)OCC)CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C14H18O4/c1-3-17-13(15)12(14(16)18-4-2)10-11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ICZLTZWATFXDLP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3-Diethyl 2-(phenylmethyl)propanedioate | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| 52.6 Ų | RDKit | |
| LogP | 1.9715 | RDKit |
| Molar Refractivity | 66.90200000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 250.120509056 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 250.29 g/mol; density = 1.080 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H18O4.
