4-Penten-2-one
Basic information
- CAS
13891-87-7- Standard SMILES
C=CCC(C)=O- InChIKey
PNJWIWWMYCMZRO-UHFFFAOYSA-N- Molecular formula
- C5H8O
- Average molar mass
- 84.12 g/mol
- Monoisotopic mass
- 84.05751487
Overview
4-penten-2-one is a methyl ketone that is pent-1-ene substituted by an oxo group at position 4. It has a role as a metabolite. It is a methyl ketone and an olefinic compound.
Names & identifiers
- Preferred name
- 4-Penten-2-one
- IUPAC
- pent-4-en-2-one
- English name
- Methyl allyl ketone
- Molecular formula
- C5H8O
- Molecular weight
- 84.12
Names & synonyms
4-Penten-2-onepent-4-en-2-one13891-87-7Allyl methyl ketone4CUM84CQ9JCHEBI:87508DTXSID50160840RefChem:1071372DTXCID0083331885-863-9Vinyl acetoneMethyl allyl ketone
Show more names
Allylmethyl ketoneMethyl 2-propenyl ketone
1-Penten-4-onevinylacetoneUNII-4CUM84CQ9JCH3C(O)CH2CH=CH2SCHEMBL29800SCHEMBL478012SCHEMBL1259537SCHEMBL1794156
Database identifiers
- CAS
13891-87-7- PubChem CID
- 83797
- DTXSID
DTXSID50160840- ChEBI
CHEBI:87508- UNII
- 4CUM84CQ9J
- EC Number
- 885-863-9
- Nikkaji
- J102.016A
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 6
- Formal charge
- 0
- Complexity
- 64.3
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Oxygenated hydrocarbons [FA12]
SpringerMaterials PropertiesDiamagnetic susceptibility
Physicochemical properties
- Boiling point
- 94 ℃ · 94℃
- Density
- 0.814 · 0.814
- refractive index
- 1.421 · 1.4210
- Flash point
- 11 ℃ · 11℃
- LogP
- 0.734 · 0.734 (est)
- FDA UNII
- 4 CUM84CQ9J · 4CUM84CQ9J
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Applications
UsesUsed as synthetic reagent, spice, food additive.
Preparation methods
PreparationSynthesized from 3-penten-2-one by heating isomerization in oxalic acid solution.
Upstream & downstream products
Upstream raw materials
Additional notes
DefinitionChEBI: 4-penten-2-one is a methyl ketone that is pent-1-ene substituted by an oxo group at position 4. It has a role as a metabolite. It is a methyl ketone and an olefinic compound.
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