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Heptanoic Anhydride
CAS: 626-27-7 | C14H26O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
626-27-7
Molecular Formula:
C14H26O3
Molecular Mass:
242.36 g/mol
Names and Synonyms:
Heptanoic Anhydride
Heptanoic acid, 1,1′-anhydride
Heptanoic anhydride
Heptanoic acid, anhydride
Enanthic anhydride
Heptanoyl anhydride
n-Heptanoic acid anhydride
NSC 67902
Identifiers:
SMILES:
CCCCCCC(=O)OC(=O)CCCCCC
InChI:
InChI=1S/C14H26O3/c1-3-5-7-9-11-13(15)17-14(16)12-10-8-6-4-2/h3-12H2,1-2H3
Key Properties
Boiling Point
269.5 °C
CAS Common Chemistry
Melting Point
-12.4 °C
CAS Common Chemistry
Density
0.91 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 | 242.36 g/mol | CAS Common Chemistry |
| 242.35899999999992 g/mol | RDKit | |
| 242.188194692 g/mol | RDKit | |
| Density | 0.91 g/cm³ | CAS Common Chemistry |
| 0.90943 g/cm3 @ Temp: 30 °C | CAS Common Chemistry | |
| Boiling Point | 269.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC(=O)CCCCCC)CCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C14H26O3/c1-3-5-7-9-11-13(15)17-14(16)12-10-8-6-4-2/h3-12H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DAPZDAPTZFJZTO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -12.4 °C | CAS Common Chemistry |
| Name | Heptanoic anhydride | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| LogP | 3.9970000000000034 | RDKit |
| Molar Refractivity | 68.61700000000005 | RDKit |
