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Molecule
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
Identifiers
CAS Registry Number
24085-06-1
SMILES
CC(=O)OCc1cc(C(C)=O)ccc1OC(C)=O
InChI Key
FMKMEWWKBLDKST-UHFFFAOYSA-N
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
Names and Synonyms
- 1-[4-(Acetyloxy)-3-[(Acetyloxy)Methyl]Phenyl]Ethanone Synonym
- Ethanone, 1-[4-(acetyloxy)-3-[(acetyloxy)methyl]phenyl]- Synonym
- Acetophenone, 4′-hydroxy-3′-(hydroxymethyl)-, diacetate Synonym
- 1-[4-(Acetyloxy)-3-[(acetyloxy)methyl]phenyl]ethanone Synonym
- 4-Acetoxy-3-((acetoxy)methyl)acetophenone Synonym
- 2-Acetoxy-5-acetylbenzyl acetate Synonym
- [5-Acetyl-2-(acetyloxy)phenyl]methyl acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 250.25 g/mol | CAS Common Chemistry |
| 250.24999999999997 g/mol | RDKit | |
| 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 |
| 69.67 Ų | RDKit | |
| LogP | 1.8776 | RDKit |
| Molar Refractivity | 63.22550000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3077 | RDKit |
| 0.31 | chempirical lib | |
| Exact Mass | 250.084123548 g/mol | RDKit |
| Boiling Point | 150-160 °C @ 0.3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 250.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H14O5.
