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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
Names and Synonyms:
Hexanoic Anhydride
Hexanoic acid, 1,1′-anhydride
Hexanoic anhydride
Hexanoic acid, anhydride
Caproic acid anhydride
Caproic anhydride
Capronic acid anhydride
Hexanoyl anhydride
Capronic anhydride
n-Hexanoic acid anhydride
n-Hexanoic anhydride
Identifiers:
SMILES:
CCCCCC(=O)OC(=O)CCCCC
InChI:
InChI=1S/C12H22O3/c1-3-5-7-9-11(13)15-12(14)10-8-6-4-2/h3-10H2,1-2H3
Key Properties
Boiling Point
130-131 °C @ Press: 15 Torr
CAS Common Chemistry
Melting Point
-41 °C
CAS Common Chemistry
Density
0.92 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 | 214.30 g/mol | CAS Common Chemistry |
| 214.30499999999992 g/mol | RDKit | |
| 214.156894564 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.92397 g/cm3 @ Temp: 15 °C | CAS Common Chemistry | |
| Boiling Point | 130-131 °C @ Press: 15 Torr | 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 |
| Melting Point | -41 °C | 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 |
| LogP | 3.216800000000002 | RDKit |
| Molar Refractivity | 59.383000000000045 | RDKit |
