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Molecule
Dodecyl Acetate
CAS: 112-66-3 · C14H28O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 112-66-3
- Molecular Formula
- C14H28O2
- Molecular Mass
- 228.38 g/mol
Identifiers
CAS Registry Number
112-66-3
SMILES
CCCCCCCCCCCCOC(C)=O
InChI Key
VZWGRQBCURJOMT-UHFFFAOYSA-N
InChI
InChI=1S/C14H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h3-13H2,1-2H3
Names and Synonyms
- Dodecyl Acetate Synonym
- Acetic acid, dodecyl ester Synonym
- Dodecyl alcohol acetate Synonym
- 1-Dodecanol acetate Synonym
- Dodecyl acetate Synonym
- Lauryl acetate Synonym
- Dodecan-1-yl acetate Synonym
- Dodecanol acetate Synonym
- Dodecanyl acetate Synonym
- 1-Dodecyl acetate Synonym
- n-Dodecyl acetate Synonym
- Okimelanolure Synonym
- NSC 67366 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 228.38 g/mol | CAS Common Chemistry |
| 228.37599999999995 g/mol | RDKit | |
| 228.376 g/mol | RDKit | |
| Density | 0.86 g/cm³ | CAS Common Chemistry |
| 0.85893 g/cm3 @ 25.00 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dodecyl_acetate | CAS Common Chemistry |
| Boiling Point | 265 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCCCCCCCCCCC)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h3-13H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VZWGRQBCURJOMT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 1.3 °C | CAS Common Chemistry |
| Name | Dodecyl acetate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 4.470400000000004 | RDKit |
| 4.4704 | RDKit | |
| 4.83 | chempirical lib | |
| Molar Refractivity | 68.47700000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9286 | RDKit |
| 0.93 | chempirical lib | |
| Exact Mass | 228.208930136 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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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Quick conversion
MW = 228.38 g/mol; density = 0.860 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H28O2.
