2-Propylvaleronitrile
Basic information
- CAS
13310-75-3- Standard SMILES
CCCC(C#N)CCC- InChIKey
YCBOPMITSGZJDX-UHFFFAOYSA-N- Molecular formula
- C8H15N
- Average molar mass
- 125.21 g/mol
- Monoisotopic mass
- 125.12044948
Names & identifiers
- Preferred name
- 2-Propylvaleronitrile
- IUPAC
- 2-propylpentanenitrile
- English name
- 2-Propylvaleronitrile
- Molecular formula
- C8H15N
- Molecular weight
- 125.21
Names & synonyms
2-Propylvaleronitrile2-propylpentanenitrile4-cyanoheptanePentanenitrile, 2-propyl-UNII-HTD29QGA4IHTD29QGA4IDIPROPYLACETONITRILEEINECS 236-338-2AI3-18232DTXSID70157954VALPROIC ACID IMPURITY I [EP IMPURITY]VALPROIC ACID IMPURITY I (EP IMPURITY)
Show more names
Divalproex sodium-4DIPROPYL ACETONITRILEValproic Acid NitrileSodium Valproate Impurity IValproic Acid EP Impurity I
RefChem:89334DTXCID1080445236-338-213310-75-3MFCD01632119propyl valeronitriledi-n-propyl acetonitrile2-propyl pentane nitrile
Database identifiers
- CAS
13310-75-3- PubChem CID
- 83330
- DTXSID
DTXSID70157954- UNII
- HTD29QGA4I
- EC Number
- 236-338-2
- Nikkaji
- J213.829H
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 23.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 4
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 92.4
Physicochemical properties
- Boiling point
- 183 · 183-184 °C
- Density
- 0.811 · 0.811±0.06 g/cm3(Predicted)
- vapor pressure
- 43.8 · 43.8-64.5Pa at 20-25℃
- storage temp.
- -20 °C · -20°C
- Appearance
- Colorless to light yellow Liquid
- Major Application
- pharmaceutical small molecule
- InChI
- 1S/C8H15N/c1-3-5-8(7-9)6-4-2/h8H,3-6H2,1-2H3
- InChIKey
- YCBOPMITSGZJDX-UHFFFAOYSA-N
- SMILES
- CCCC(CCC)C#N
- LogP
- 2.71 at · 2.71 at 21.8℃ and pH5
- FDA UNII
- 29 QGA4I · HTD29QGA4I
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- WGK Germany
- 3 · WGK 3
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 4 Oral · Acute Tox. 4 Oral
- REACH Registrations
- Active
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H226 (60%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P264, P270, P280, P301+P316, P301+P317, P303+P361+P353, P321, P330, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 5 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationStatus: Active Update: 15-10-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/17047
Hazard Classes and CategoriesFlam. Liq. 3 (60%)
Safety data
- wgk
- WGK 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H302-H315-H319-H335
- REACH Registrations
- Active
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
Uses2-Propylvaleronitrile, is an impurity of Valproic Acid (V094750), an antiepileptic; anticonvulsant that also acts as a mood stabilizer for those with bipolar disorder.
Related reactions
9 records
Compound notes
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