Back to Search
Butyric Anhydride
CAS: 106-31-0 | C8H14O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
106-31-0
Molecular Formula:
C8H14O3
Molecular Mass:
158.20 g/mol
Names and Synonyms:
Butyric Anhydride
Butanoic acid, 1,1′-anhydride
Butyric anhydride
Butanoic acid, anhydride
Butanoic anhydride
Butyryl oxide
Butyric acid anhydride
n-Butyric acid anhydride
n-Butyric anhydride
Butanoyl anhydride
Butanoyl butanoate
Butyryl anhydride
Identifiers:
SMILES:
CCCC(=O)OC(=O)CCC
InChI:
InChI=1S/C8H14O3/c1-3-5-7(9)11-8(10)6-4-2/h3-6H2,1-2H3
Key Properties
Boiling Point
199.4-201.4 °C
CAS Common Chemistry
Melting Point
-75 °C
CAS Common Chemistry
Density
0.97 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 | 158.20 g/mol | CAS Common Chemistry |
| 158.19699999999995 g/mol | RDKit | |
| 158.094294308 g/mol | RDKit | |
| Density | 0.97 g/cm³ | CAS Common Chemistry |
| 0.9668 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Butyric_anhydride | CAS Common Chemistry |
| Boiling Point | 199.4-201.4 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC(=O)CCC)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H14O3/c1-3-5-7(9)11-8(10)6-4-2/h3-6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YHASWHZGWUONAO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -75 °C | CAS Common Chemistry |
| Name | Butyric anhydride | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| LogP | 1.6563999999999999 | RDKit |
| Molar Refractivity | 40.915000000000006 | RDKit |
