This anaesthetic has more than one structural configuration. An example low energy conformer is shown. Click and drag to rotate.
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Surface view shows the electrostatic potential of the conformer mapped onto the solvent excluded surface, based on a probe of radius 1.4Å. Regions of negative potential are shown in red, positive in blue.
 
Structure Details
Structural Formula CH3-CO-CH2-CH3
Molecular Formula C4H8O
Chemical Group Ketone
Anaesthetic Type Inhalational: Conventional Agent
Chiral Structure No
molfield.org ID M110
CAS Number 78-93-3
ChEMBL (External Link) CHEMBL15849
ChEBI (External Link) CHEBI:28398
Drug Bank (External Link) -
ChemSpider (External Link) 6321
PubChem (External Link) 6569
Chemicalize.org (External Link) CAS No 78-93-3
SMILES String CCC(=O)C
Molecular Weight (g.mol-1) 72.1061
In Vivo Activity Data
Immobility: MAC Rat (atm)0.00281 ± 0.00018 (n=26)Won A, Oh I, Liao M, et al. Anesth Analg 2006;102:1419-26
Physical Properties
Saline / Gas Partition Coeff. at 37°C243 ± 3 (n=5)Won A, Oh I, Liao M, et al. Anesth Analg 2006;102:1419-26
Olive Oil / Gas Partition Coeff. at 37°C271 ± 3 (n=3)Won A, Oh I, Liao M, et al. Anesth Analg 2006;102:1419-26
Calculated Molecular Properties
van der Waals Volume 80 Å3 
van der Waals Surface Area 122 Å2 
Solvent Accessible Volume 332 Å3(based on a 1.4Å probe)
Solvent Accessible Surface Area 250 Å2(based on a 1.4Å probe)
All values are mean ± SD, except data labelled with † which are mean ± SEM. Use of this web site assumes acceptance of our Copyright & Licence conditions.
Database Version: 1.09.9     Last Updated: 21st February 2014