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Decanoic Anhydride
CAS: 2082-76-0 | C20H38O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2082-76-0
Molecular Formula:
C20H38O3
Molecular Mass:
326.52 g/mol
Names and Synonyms:
Decanoic Anhydride
Decanoic acid, 1,1′-anhydride
Decanoic anhydride
Decanoic acid, anhydride
Capric anhydride
Caprinic anhydride
Perfluorodecanoic chloride
Identifiers:
SMILES:
CCCCCCCCCC(=O)OC(=O)CCCCCCCCC
InChI:
InChI=1S/C20H38O3/c1-3-5-7-9-11-13-15-17-19(21)23-20(22)18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3
Key Properties
Boiling Point
125-140 °C
CAS Common Chemistry
Melting Point
24.7 °C
CAS Common Chemistry
Density
0.86 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 | 326.52 g/mol | CAS Common Chemistry |
| 326.52100000000013 g/mol | RDKit | |
| 326.28209507599996 g/mol | RDKit | |
| Density | 0.86 g/cm³ | CAS Common Chemistry |
| 0.8596 g/cm3 @ Temp: 70 °C | CAS Common Chemistry | |
| Boiling Point | 125-140 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC(=O)CCCCCCCCC)CCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C20H38O3/c1-3-5-7-9-11-13-15-17-19(21)23-20(22)18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HTWWKYKIBSHDPC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 24.7 °C | CAS Common Chemistry |
| Name | Decanoic anhydride | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 16 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| LogP | 6.337600000000007 | RDKit |
| Molar Refractivity | 96.31900000000007 | RDKit |
