2-Ethyl-2-methylpentanoic acid
Basic information
- CAS
5343-52-2- Standard SMILES
CCCC(C)(CC)C(=O)O- InChIKey
WUWPVNVBYOKSSZ-UHFFFAOYSA-N- Molecular formula
- C8H16O2
- Average molar mass
- 144.21 g/mol
- Monoisotopic mass
- 144.11502975
Overview
2-ethyl-2-methyl valeric ccid is a methyl-branched fatty acid.
Names & identifiers
- Preferred name
- 2-Ethyl-2-methylpentanoic acid
- IUPAC
- 2-ethyl-2-methylpentanoic acid
- English name
- 2-Ethyl-2-methylpentanoic acid
- Molecular formula
- C8H16O2
- Molecular weight
- 144.21
Names & synonyms
2-Ethyl-2-methylpentanoic acid5343-52-2IFK7LO5002NSC-466DTXSID10881261RefChem:1063029DTXCID201022532226-284-8Valproic Acid Impurity K2-Ethyl-2-methylvaleric acid2-methyl-2-ethylpentanoic acidNSC 466
Show more names
(2RS)-2-Ethyl-2-methylpentanoic acid2-ethyl-2-methyl-valericaciSodium Valproate Impurity KValproic Acid EP Impurity KValproic acid EP impurity 1Sodium Valproate Impurity 12
Valeric acid, 2-ethyl-2-methyl-Pentanoic acid, 2-ethyl-2-methyl-EINECS 226-284-82-ethyl-2-methyl valeric ccid2-ethyl-2-methyl-pentanoic acidMFCD016755092-ETHYL-2-METHYLPENTANOICACIDUNII-IFK7LO5002
Database identifiers
- CAS
5343-52-2- PubChem CID
- 95300
- DTXSID
DTXSID10881261- ChEBI
CHEBI:179957- UNII
- IFK7LO5002
- EC Number
- 226-284-8
- Nikkaji
- J217.907E
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 120
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Branched fatty acids [FA0102]
Physicochemical properties
- Boiling point
- 215 · 215-220 °C
- Density
- 0.9187 g/cm3 · 0.9187 g/cm3(Temp: 17 °C)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Chloroform (Slightly), Ethanol (Slightly), Methanol (Slightly)
- form
- Oil
- pka
- 4.85 · 4.85±0.40(Predicted)
- color
- Colourless to Yellow
- Major Application
- pharmaceutical small molecule
- InChI
- 1S/C8H16O2/c1-4-6-8(3,5-2)7(9)10/h4-6H2,1-3H3,(H,9,10)
- InChIKey
- WUWPVNVBYOKSSZ-UHFFFAOYSA-N
- SMILES
- OC(C(C)(CC)CCC)=O
- EWG's Food Scores
- 1 · 1
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- WGK 3
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H302-H315-H318-H335
- Precautionary statements
- P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P330-P332+P313-P362-P403+P233-P405-P501
Chemistry & industry
Applications
Uses2-Ethyl-2-methylpentanoic Acid is a derivative of 2,5-Dimethyl-2-ethylhexanoic Acid (D461540), used in biological studies to evaluate environmental chemicals for estrogenicity.
Additional notes
DefinitionChEBI: 2-ethyl-2-methyl valeric ccid is a methyl-branched fatty acid.
Related reactions
1 records
Compound notes
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