2-Propylhexanoic acid
Basic information
- CAS
3274-28-0- Standard SMILES
CCCCC(CCC)C(=O)O- InChIKey
HWXRWNDOEKHFTL-UHFFFAOYSA-N- Molecular formula
- C9H18O2
- Average molar mass
- 158.24 g/mol
- Monoisotopic mass
- 158.13067981
Names & identifiers
- Preferred name
- 2-Propylhexanoic acid
- IUPAC
- 2-propylhexanoic acid
- English name
- 2-Propylhexanoic acid
- Molecular formula
- C9H18O2
- Molecular weight
- 158.24
Names & synonyms
2-Propylhexanoic acid4-Octanecarboxylic acidHEXANOIC ACID, 2-PROPYL-Propylbutylacetic acid2-Propyl-2-butylacetic acidBRN 1754202UNII-L5671E148VL5671E148VDTXSID208758384-02-00-01030 (Beilstein Handbook Reference)RefChem:89319DTXCID601013955
Show more names
Valproic Acid Impurity 36Butyl Valproic Acid2-propyl-hexanoicaciPROPYLBUTYLACETICACIDTegoprazan Impurity 20HEXANOICACID,2-PROPYL-Valeric Acid Impurity 1
2-PROPYLHEXANOIC ACID, (+-)-3274-28-02-Butyl Valeric AcidMFCD01723297Sodium Valproate Impurity 192-Propylhexanoic Acid; 4-Octanecarboxylic acidHexanoic acid,2-propyl-2-Propylhexanoicacid
Database identifiers
- CAS
3274-28-0- PubChem CID
- 18647
- DTXSID
DTXSID20875838- UNII
- L5671E148V
- EC Number
- 155-597-1
- Nikkaji
- J362.525G
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 6
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 110
Experimental & physicochemical properties
SpringerMaterials PropertiesDensity
LogP3.01
Physicochemical properties
- Boiling point
- 246.47 °C · 246.47°C (estimate)
- Density
- 0.9113 · 0.9113 (rough estimate)
- refractive index
- 1.4177 · 1.4177 (estimate)
- storage temp.
- Refrigerator
- solubility
- Chloroform (Slightly), Ethyl Acetate (Slightly)
- form
- Oil
- pka
- 4.82 · 4.82±0.40(Predicted)
- color
- Colourless to Light Yellow
- FDA UNII
- 5671 E148V · L5671E148V
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (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 CategoriesAcute Tox. 4 (100%)
Safety data
- Toxicity
- LD50 ipr-mus: 680 mg/kg NEPHBW 24,427,1985
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
UsesA metabolite of Valproic acid.
UsesA labelled metabolite of Valproic acid.
UsesAn impurity found in valproic acid (V094750, S674500).
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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