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(Diethoxymethyl)Benzene
CAS: 774-48-1 | C11H16O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
774-48-1
Molecular Formula:
C11H16O2
Molecular Mass:
180.25 g/mol
Names and Synonyms:
(Diethoxymethyl)Benzene
Benzene, (diethoxymethyl)-
Benzaldehyde, diethyl acetal
(Diethoxymethyl)benzene
α,α-Diethoxytoluene
Diethoxyphenylmethane
Diethyl benzaldehyde acetal
Ethyl phenyl acetal
NSC 287
1,1-Diethoxymethylbenzene
Identifiers:
SMILES:
CCOC(OCC)c1ccccc1
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
Key Properties
Boiling Point
105-115 °C
CAS Common Chemistry
Melting Point
260-262 °C
CAS Common Chemistry
Density
0.98 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.25 g/mol | CAS Common Chemistry |
| 180.247 g/mol | RDKit | |
| 180.115029752 g/mol | RDKit | |
| Density | 0.98 g/cm³ | CAS Common Chemistry |
| 0.97875 g/cm3 @ Temp: 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 |
| Molar Refractivity | 52.43500000000004 | RDKit |
