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Molecule
(Diethoxymethyl)Benzene
CAS: 774-48-1 · C11H16O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 774-48-1
- Molecular Formula
- C11H16O2
- Molecular Mass
- 180.25 g/mol
Identifiers
CAS Registry Number
774-48-1
SMILES
CCOC(OCC)c1ccccc1
InChI Key
MAQMEXSLUSZDQM-UHFFFAOYSA-N
InChI
InChI=1S/C11H16O2/c1-3-12-11(13-4-2)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3
Names and Synonyms
- (Diethoxymethyl)Benzene Synonym
- Benzene, (diethoxymethyl)- Synonym
- Benzaldehyde, diethyl acetal Synonym
- (Diethoxymethyl)benzene Synonym
- α,α-Diethoxytoluene Synonym
- Diethoxyphenylmethane Synonym
- Diethyl benzaldehyde acetal Synonym
- Ethyl phenyl acetal Synonym
- NSC 287 Synonym
- 1,1-Diethoxymethylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.25 g/mol | CAS Common Chemistry |
| 180.247 g/mol | RDKit | |
| Density | 0.98 g/cm³ | CAS Common Chemistry |
| 0.97875 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Boiling Point | 105-115 °C | CAS Common Chemistry |
| Canonical SMILES | O(CC)C(OCC)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H16O2/c1-3-12-11(13-4-2)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MAQMEXSLUSZDQM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 260-262 °C | CAS Common Chemistry |
| Name | (Diethoxymethyl)benzene | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 2.7582000000000013 | RDKit |
| 2.7582 | RDKit | |
| 2.64 | chempirical lib | |
| Molar Refractivity | 52.43500000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 180.115029752 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 = 180.25 g/mol; density = 0.980 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H16O2.
