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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
Names and Synonyms:
Valproic Acid
Pentanoic acid, 2-propyl-
Valeric acid, 2-propyl-
2-Propylpentanoic acid
Acetic acid, dipropyl-
Dipropylacetic acid
2-Propylvaleric acid
n-Dipropylacetic acid
DPA
4-Heptanecarboxylic acid
Valproic acid
Depakine
Ergenyl
Mylproin
44089
NSC 93819
Depakine-chrono
Stavzor
2,2-Di-n-propylacetic acid
Valcote
Sigma V 0033000
Identifiers:
SMILES:
CCCC(CCC)C(=O)O
InChI:
InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
Key Properties
Boiling Point
221-222 °C @ Press: 760.0 Torr
CAS Common Chemistry
Melting Point
25 °C
CAS Common Chemistry
Density
0.90 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 | 144.21 g/mol | CAS Common Chemistry |
| 144.214 g/mol | RDKit | |
| 144.115029752 g/mol | RDKit | |
| Density | 0.90 g/cm³ | CAS Common Chemistry |
| 0.904 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 221-222 °C @ Press: 760.0 Torr | 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 |
| Name | Valproic acid | 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 |
| Molar Refractivity | 40.9418 | RDKit |
