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Molecule
Butyric Anhydride
CAS: 106-31-0 · C8H14O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 106-31-0
- Molecular Formula
- C8H14O3
- Molecular Mass
- 158.20 g/mol
Identifiers
CAS Registry Number
106-31-0
SMILES
CCCC(=O)OC(=O)CCC
InChI Key
YHASWHZGWUONAO-UHFFFAOYSA-N
InChI
InChI=1S/C8H14O3/c1-3-5-7(9)11-8(10)6-4-2/h3-6H2,1-2H3
Names and Synonyms
- Butyric Anhydride Synonym
- Butanoic acid, 1,1′-anhydride Synonym
- Butyric anhydride Synonym
- Butanoic acid, anhydride Synonym
- Butanoic anhydride Synonym
- Butyryl oxide Synonym
- Butyric acid anhydride Synonym
- n-Butyric acid anhydride Synonym
- n-Butyric anhydride Synonym
- Butanoyl anhydride Synonym
- Butanoyl butanoate Synonym
- Butyryl anhydride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.20 g/mol | CAS Common Chemistry |
| 158.19699999999995 g/mol | RDKit | |
| 158.197 g/mol | RDKit | |
| Density | 0.97 g/cm³ | CAS Common Chemistry |
| 0.9668 g/cm3 @ 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 |
| 43.37 Ų | RDKit | |
| LogP | 1.6563999999999999 | RDKit |
| 1.6564 | RDKit | |
| Molar Refractivity | 40.915000000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 158.094294308 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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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MW = 158.20 g/mol; density = 0.970 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H14O3.
