2-Phenylbutanamide
Basic information
- CAS
90-26-6- Standard SMILES
CCC(C(N)=O)c1ccccc1- InChIKey
UNFGQCCHVMMMRF-UHFFFAOYSA-N- Molecular formula
- C10H13NO
- Average molar mass
- 163.22 g/mol
- Monoisotopic mass
- 163.09971404
Overview
2-phenylbutanamide is a member of acetamides.
Names & identifiers
- Preferred name
- 2-Phenylbutanamide
- IUPAC
- 2-phenylbutanamide
- English name
- 2-PHENYLBUTYRAMIDE
- Molecular formula
- C10H13NO
- Molecular weight
- 163.22
Names & synonyms
2-Phenylbutyramide2-Phenylbutanamide90-26-6EusterolPhenylbutyramideBUTYRAMIDE, 2-PHENYL-alpha-PhenylbutyramideBenzeneacetamide, alpha-ethyl-J95WO7W7D4NSC-1861RefChem:478144201-980-4
Show more names
TH 4128GeriapanNivonormPhenexanLipilisol
FENBUTYRAMIDEGeristerolHyposterolNormosteroloPhenetamidPhenetamideRedusterolSubsterina
Database identifiers
- CAS
90-26-6- PubChem CID
- 7011
- DTXSID
DTXSID60870423- ChEMBL
CHEMBL3039472- ChEBI
CHEBI:93832- UNII
- J95WO7W7D4
- EC Number
- 201-980-4
- Nikkaji
- J55.497I
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 43.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 150
Experimental & physicochemical properties
Collision Cross Section
128.22 Ų [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
135.8 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Physicochemical properties
- Melting point
- 83 · 83-87 °C
- Boiling point
- 290.31 °C · 290.31°C (rough estimate)
- Density
- 1.0508 · 1.0508 (rough estimate)
- refractive index
- 1.5718 · 1.5718 (estimate)
- storage temp.
- Refrigerator
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- pka
- 16.28 · 16.28±0.50(Predicted)
- form
- Crystalline Powder or Needles
- color
- White
- Major Application
- pharmaceutical (small molecule)
- InChI
- 1S/C10H13NO/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H2,11,12)
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
H302 (20%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Safety data
- wgk
- WGK 3
- rtecs
- ES4955000
- hs_code
- 29242998
- Toxicity
- LD orl-rat: >500 mg/kg NCNSA6 5,9,1953
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
Usesantihypercholesterolemia
Usesα-Phenyl-α-ethylacetamide acts as a hypolipaemic agent used in the treatment of high levels of cholesterol.
Upstream & downstream products
Downstream products
Additional notes
DefinitionChEBI: 2-phenylbutanamide is a member of acetamides.
Suppliers
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Related reactions
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Compound notes
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