Pentanoic acid, 2-propyl-, methyl ester
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Basic information
- CAS
22632-59-3- Standard SMILES
CCCC(CCC)C(=O)OC- InChIKey
WPRYUWYMOZQHIY-UHFFFAOYSA-N- Molecular formula
- C9H18O2
- Average molar mass
- 158.24 g/mol
- Monoisotopic mass
- 158.13067982
Names & identifiers
- Preferred name
- Pentanoic acid, 2-propyl-, methyl ester
- IUPAC
- methyl 2-propylpentanoate
- English name
- 2-Propylvaleric acid methyl ester
- Molecular formula
- C9H18O2
- Molecular weight
- 158.24
Names & synonyms
22632-59-3Pentanoic acid, 2-propyl-, methyl esterDTXSID40334210RefChem:1094519DTXCID50285300607-119-2Methyl 2-propylpentanoateMethyl valproateValproic Acid Methyl Ester2-Propylvaleric acid methyl esterValeric acid, 2-propyl-, methyl esterMethyl dipropylacetate
Show more names
methyl 2-propylvalerateValproic Acid Impurity 272-methyl-1-propionyloxy-pentan-3-ol
MFCD24227216Sodium Valproate Impurity N2-PROPYLPENTANOIC ACID METHYL ESTEREN300-7000450Q63395638PentanoicValproic acid, Me2-Propylpentanoic acid methyl ester; Valeric acid, 2-propyl-, methyl ester (6CI,7CI,8CI); Methyl 2-propylpentanoate; Methyl dipropylacetate; Methyl valproate
Database identifiers
- CAS
22632-59-3- PubChem CID
- 519972
- DTXSID
DTXSID40334210- ChEMBL
CHEMBL186602- EC Number
- 607-119-2
- Nikkaji
- J45.117G
Properties
Computed structural propertiesFilling in
- XLogP
- 3
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 6
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 104
Experimental & physicochemical properties
SpringerMaterials PropertiesDensity
Physicochemical properties
- storage temp.
- Refrigerator
- solubility
- Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
- form
- Oil
- color
- Colourless
- Major Application
- pharmaceutical small molecule
- InChI
- 1S/C9H18O2/c1-4-6-8(7-5-2)9(10)11-3/h8H,4-7H2,1-3H3
- InChIKey
- WPRYUWYMOZQHIY-UHFFFAOYSA-N
- SMILES
- CCCC(CCC)C(OC)=O
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315
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
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P280, P302+P352, P321, P332+P317, and P362+P364 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- wgk
- WGK 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H315
- Hazard Classifications
- Skin Irrit. 2
- Precautionary statements
- P264-P280-P302+P352-P332+P313-P362+P364
Chemistry & industry
Applications
UsesValproic Acid Methyl Ester is the methyl ester derivative of Valproic Acid (V094750); one of the major antiepileptic drugs. Also an anticonvulsant that acts as a mood stabilizer for the treatment of bipolar disorder.
Upstream & downstream products
Downstream products
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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