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Molecule
Valeric Anhydride
CAS: 2082-59-9 · C10H18O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2082-59-9
- Molecular Formula
- C10H18O3
- Molecular Mass
- 186.25 g/mol
Identifiers
CAS Registry Number
2082-59-9
SMILES
CCCCC(=O)OC(=O)CCCC
InChI Key
DUCKXCGALKOSJF-UHFFFAOYSA-N
InChI
InChI=1S/C10H18O3/c1-3-5-7-9(11)13-10(12)8-6-4-2/h3-8H2,1-2H3
Names and Synonyms
- Valeric Anhydride Synonym
- Pentanoic acid, 1,1′-anhydride Synonym
- Valeric anhydride Synonym
- Pentanoic acid, anhydride Synonym
- Pentanoic anhydride Synonym
- Valeryl anhydride Synonym
- Valeric acid anhydride Synonym
- n-Valeric anhydride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.25 g/mol | CAS Common Chemistry |
| 186.25099999999995 g/mol | RDKit | |
| 186.251 g/mol | RDKit | |
| Boiling Point | 227 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC(=O)CCCC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C10H18O3/c1-3-5-7-9(11)13-10(12)8-6-4-2/h3-8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DUCKXCGALKOSJF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -56.1 °C | CAS Common Chemistry |
| Name | Valeric anhydride | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 2.4366000000000003 | RDKit |
| 2.4366 | RDKit | |
| 2.68 | chempirical lib | |
| Molar Refractivity | 50.149000000000036 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 186.125594436 g/mol | RDKit |
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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MW = 186.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H18O3.
