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Molecule
Valproic Acid
CAS: 99-66-1 · C8H16O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 99-66-1
- Molecular Formula
- C8H16O2
- Molecular Mass
- 144.21 g/mol
Identifiers
CAS Registry Number
99-66-1
SMILES
CCCC(CCC)C(=O)O
InChI Key
NIJJYAXOARWZEE-UHFFFAOYSA-N
InChI
InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
Names and Synonyms
- Valproic Acid Common Name
- Pentanoic acid, 2-propyl- Synonym
- Valeric acid, 2-propyl- Synonym
- 2-Propylpentanoic acid Synonym
- Acetic acid, dipropyl- Synonym
- Dipropylacetic acid Synonym
- 2-Propylvaleric acid Synonym
- n-Dipropylacetic acid Synonym
- DPA Synonym
- 4-Heptanecarboxylic acid Synonym
- Valproic acid Synonym
- Depakine Synonym
- Ergenyl Synonym
- Mylproin Synonym
- 44089 Synonym
- NSC 93819 Synonym
- Depakine-chrono Synonym
- Stavzor Synonym
- 2,2-Di-n-propylacetic acid Synonym
- Valcote Synonym
- Sigma V 0033000 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Name | Valproic acid | CAS Common Chemistry |
| Molecular Mass | 144.21 g/mol | CAS Common Chemistry |
| 144.214 g/mol | RDKit | |
| Density | 0.90 g/cm³ | CAS Common Chemistry |
| 0.904 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(O)C(CCC)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=NIJJYAXOARWZEE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 25 °C | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.2874 | RDKit |
| 2.49 | chempirical lib | |
| Molar Refractivity | 40.9418 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.875 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 144.115029752 g/mol | RDKit |
| Boiling Point | 221-222 °C @ 760.0 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 144.21 g/mol; density = 0.900 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H16O2.
