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1-[4-(Acetyloxy)-3-[(Acetyloxy)Methyl]Phenyl]Ethanone
CAS: 24085-06-1 | C13H14O5
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
24085-06-1
Molecular Formula:
C13H14O5
Molecular Mass:
250.25 g/mol
Names and Synonyms:
1-[4-(Acetyloxy)-3-[(Acetyloxy)Methyl]Phenyl]Ethanone
Ethanone, 1-[4-(acetyloxy)-3-[(acetyloxy)methyl]phenyl]-
Acetophenone, 4′-hydroxy-3′-(hydroxymethyl)-, diacetate
1-[4-(Acetyloxy)-3-[(acetyloxy)methyl]phenyl]ethanone
4-Acetoxy-3-((acetoxy)methyl)acetophenone
2-Acetoxy-5-acetylbenzyl acetate
[5-Acetyl-2-(acetyloxy)phenyl]methyl acetate
Identifiers:
SMILES:
CC(=O)OCc1cc(C(C)=O)ccc1OC(C)=O
InChI:
InChI=1S/C13H14O5/c1-8(14)11-4-5-13(18-10(3)16)12(6-11)7-17-9(2)15/h4-6H,7H2,1-3H3
Key Properties
Boiling Point
150-160 °C @ Press: 0.3 Torr
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 | 250.25 g/mol | CAS Common Chemistry |
| 250.24999999999997 g/mol | RDKit | |
| 250.084123548 g/mol | RDKit | |
| Boiling Point | 150-160 °C @ Press: 0.3 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC1=CC=C(C=C1COC(=O)C)C(=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H14O5/c1-8(14)11-4-5-13(18-10(3)16)12(6-11)7-17-9(2)15/h4-6H,7H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FMKMEWWKBLDKST-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-[4-(Acetyloxy)-3-[(acetyloxy)methyl]phenyl]ethanone | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.67000000000002 Ų | RDKit |
| LogP | 1.8776 | RDKit |
| Molar Refractivity | 63.22550000000003 | RDKit |
