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Molecule
(Benzyloxy)Acetaldehyde
CAS: 60656-87-3 · C9H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 60656-87-3
- Molecular Formula
- C9H10O2
- Molecular Mass
- 150.18 g/mol
Identifiers
CAS Registry Number
60656-87-3
SMILES
O=CCOCc1ccccc1
InChI Key
NFNOAHXEQXMCGT-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O2/c10-6-7-11-8-9-4-2-1-3-5-9/h1-6H,7-8H2
Names and Synonyms
- (Benzyloxy)Acetaldehyde Common Name
- Acetaldehyde, 2-(phenylmethoxy)- Synonym
- Acetaldehyde, (phenylmethoxy)- Synonym
- Acetaldehyde, (benzyloxy)- Synonym
- 2-(Phenylmethoxy)acetaldehyde Synonym
- (Benzyloxy)acetaldehyde Synonym
- 2-(Benzyloxy)ethanal Synonym
- 2-(Benzyloxy)acetaldehyde Synonym
- α-(Benzyloxy)acetaldehyde Synonym
- (Phenylmethoxy)acetaldehyde Synonym
- (Benzyloxy)ethanal 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 | |
| Density | 1.11 g/cm³ | CAS Common Chemistry |
| 1.105 g/cm3 @ 18 °C | CAS Common Chemistry | |
| Boiling Point | 110-112 °C | CAS Common Chemistry |
| Canonical SMILES | O=CCOCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O2/c10-6-7-11-8-9-4-2-1-3-5-9/h1-6H,7-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NFNOAHXEQXMCGT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (Benzyloxy)acetaldehyde | 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 |
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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Quick conversion
MW = 150.18 g/mol; density = 1.110 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10O2.
