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Molecule
2-Phenylethyl Formate
CAS: 104-62-1 · C9H10O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 104-62-1
- Molecular Formula
- C9H10O2
- Molecular Mass
- 150.18 g/mol
Identifiers
CAS Registry Number
104-62-1
SMILES
O=COCCc1ccccc1
InChI Key
IKDIJXDZEYHZSD-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O2/c10-8-11-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2
Names and Synonyms
- 2-Phenylethyl Formate Systematic Name
- Formic acid, 2-phenylethyl ester Synonym
- Phenethyl alcohol, formate Synonym
- Formic acid, phenethyl ester Synonym
- Benzylcarbinyl formate Synonym
- Phenethyl formate Synonym
- β-Phenylethyl formate Synonym
- 2-Phenylethyl formate Synonym
- 2-Phenethyl formate Synonym
- β-Phenethyl formate Synonym
- NSC 404456 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 150.18 g/mol | CAS Common Chemistry |
| 150.177 g/mol | RDKit | |
| Canonical SMILES | O=COCCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O2/c10-8-11-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=IKDIJXDZEYHZSD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Phenylethyl formate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.4021000000000001 | RDKit |
| 1.4021 | RDKit | |
| Molar Refractivity | 42.16200000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 150.06807956 g/mol | RDKit |
| Boiling Point | 86-90 °C @ 14 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 150.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10O2.
