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Molecule
Hexanoic Anhydride
CAS: 2051-49-2 · C12H22O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2051-49-2
- Molecular Formula
- C12H22O3
- Molecular Mass
- 214.30 g/mol
Identifiers
CAS Registry Number
2051-49-2
SMILES
CCCCCC(=O)OC(=O)CCCCC
InChI Key
PKHMTIRCAFTBDS-UHFFFAOYSA-N
InChI
InChI=1S/C12H22O3/c1-3-5-7-9-11(13)15-12(14)10-8-6-4-2/h3-10H2,1-2H3
Names and Synonyms
- Hexanoic Anhydride Synonym
- Hexanoic acid, 1,1′-anhydride Synonym
- Hexanoic anhydride Synonym
- Hexanoic acid, anhydride Synonym
- Caproic acid anhydride Synonym
- Caproic anhydride Synonym
- Capronic acid anhydride Synonym
- Hexanoyl anhydride Synonym
- Capronic anhydride Synonym
- n-Hexanoic acid anhydride Synonym
- n-Hexanoic anhydride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Melting Point | -41 °C | CAS Common Chemistry |
| Molecular Mass | 214.30 g/mol | CAS Common Chemistry |
| 214.30499999999992 g/mol | RDKit | |
| 214.305 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.92397 g/cm3 @ 15 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OC(=O)CCCCC)CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H22O3/c1-3-5-7-9-11(13)15-12(14)10-8-6-4-2/h3-10H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PKHMTIRCAFTBDS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Hexanoic anhydride | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 3.216800000000002 | RDKit |
| 3.2168 | RDKit | |
| 3.46 | chempirical lib | |
| Molar Refractivity | 59.383000000000045 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 214.156894564 g/mol | RDKit |
| Boiling Point | 130-131 °C @ 15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 214.30 g/mol; density = 0.920 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H22O3.
