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Molecule
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
Identifiers
CAS Registry Number
626-27-7
SMILES
CCCCCCC(=O)OC(=O)CCCCCC
InChI Key
DAPZDAPTZFJZTO-UHFFFAOYSA-N
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
Names and Synonyms
- Heptanoic Anhydride Synonym
- Heptanoic acid, 1,1′-anhydride Synonym
- Heptanoic anhydride Synonym
- Heptanoic acid, anhydride Synonym
- Enanthic anhydride Synonym
- Heptanoyl anhydride Synonym
- n-Heptanoic acid anhydride Synonym
- NSC 67902 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 242.36 g/mol | CAS Common Chemistry |
| 242.35899999999992 g/mol | RDKit | |
| 242.359 g/mol | RDKit | |
| Density | 0.91 g/cm³ | CAS Common Chemistry |
| 0.90943 g/cm3 @ 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 |
| 43.37 Ų | RDKit | |
| LogP | 3.9970000000000034 | RDKit |
| 3.997 | RDKit | |
| 4.24 | chempirical lib | |
| Molar Refractivity | 68.61700000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 242.188194692 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
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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.
External Resources
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MW = 242.36 g/mol; density = 0.910 g/mL. Edit any field — others recompute live.
