Showing NP-Card for Acetone (NP0000233)

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Record Information
Version2.0
Created at2005-11-20 22:13:15 UTC
Updated at2022-02-22 15:10:17 UTC
NP-MRD IDNP0000233
Secondary Accession NumbersNone
Natural Product Identification
Common NameAcetone
Description
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for NP0000233 (Acetone)

  Mrv1652303252018062D          

  4  3  0  0  0  0            999 V2000
    0.7145   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
M  END
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3D MOL for NP0000233 (Acetone)

HMDB0001659
     RDKit          3D
Acetone
 10  9  0  0  0  0  0  0  0  0999 V2000
    1.2937    0.1215   -0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0359   -0.2635    0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3064    0.0502   -0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1173   -0.8546    1.5525 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1331    0.2818    0.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0841    1.0177   -0.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5647   -0.7035   -0.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8480    0.6660    0.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8260   -0.9283   -0.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2484    0.6129   -1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  1  5  1  0
  1  6  1  0
  1  7  1  0
  3  8  1  0
  3  9  1  0
  3 10  1  0
M  END
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3D SDF for NP0000233 (Acetone)

  Mrv1652303252018062D          

  4  3  0  0  0  0            999 V2000
    0.7145   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0000233

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H6O/c1-3(2)4/h1-2H3

> <INCHI_KEY>
CSCPPACGZOOCGX-UHFFFAOYSA-N

> <FORMULA>
C3H6O

> <MOLECULAR_WEIGHT>
58.0791

> <EXACT_MASS>
58.041864814

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
6.408374755692414

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propan-2-one

> <ALOGPS_LOGP>
-0.29

> <JCHEM_LOGP>
0.1062798083333333

> <ALOGPS_LOGS>
0.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.511239590750403

> <JCHEM_PKA_STRONGEST_BASIC>
-7.194665505565277

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
16.1948

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.93e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetone

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0000233 (Acetone)

HMDB0001659
     RDKit          3D
Acetone
 10  9  0  0  0  0  0  0  0  0999 V2000
    1.2937    0.1215   -0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0359   -0.2635    0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3064    0.0502   -0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1173   -0.8546    1.5525 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1331    0.2818    0.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0841    1.0177   -0.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5647   -0.7035   -0.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8480    0.6660    0.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8260   -0.9283   -0.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2484    0.6129   -1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  1  5  1  0
  1  6  1  0
  1  7  1  0
  3  8  1  0
  3  9  1  0
  3 10  1  0
M  END
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PDB for NP0000233 (Acetone)

HEADER    PROTEIN                                 25-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAR-20         0                                  
HETATM    1  C   UNK     0       1.334  -1.155   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -1.155   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.000   1.155   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2                                                            
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END
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3D PDB for NP0000233 (Acetone)

COMPND    HMDB0001659
HETATM    1  C1  UNL     1       1.294   0.122  -0.202  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.036  -0.264   0.492  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.306   0.050  -0.067  1.00  0.00           C  
HETATM    4  O1  UNL     1       0.117  -0.855   1.552  1.00  0.00           O  
HETATM    5  H1  UNL     1       2.133   0.282   0.481  1.00  0.00           H  
HETATM    6  H2  UNL     1       1.084   1.018  -0.819  1.00  0.00           H  
HETATM    7  H3  UNL     1       1.565  -0.704  -0.880  1.00  0.00           H  
HETATM    8  H4  UNL     1      -1.848   0.666   0.686  1.00  0.00           H  
HETATM    9  H5  UNL     1      -1.826  -0.928  -0.241  1.00  0.00           H  
HETATM   10  H6  UNL     1      -1.248   0.613  -1.002  1.00  0.00           H  
CONECT    1    2    5    6    7
CONECT    2    3    4    4
CONECT    3    8    9   10
END
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SMILES for NP0000233 (Acetone)

CC(C)=O
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INCHI for NP0000233 (Acetone)

InChI=1S/C3H6O/c1-3(2)4/h1-2H3
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View in JSmol
Synonyms
ValueSource
2-PropanoneChEBI
AcetonChEBI
AzetonChEBI
beta-KetopropaneChEBI
Dimethyl ketoneChEBI
DimethylcetoneChEBI
DimethylketonChEBI
DimethylketoneChEBI
Methyl ketoneChEBI
PropanonChEBI
PropanoneChEBI
Pyroacetic etherChEBI
b-KetopropaneGenerator
Β-ketopropaneGenerator
DimethylformaldehydeHMDB
Chemical FormulaC3H6O
Average Mass58.0791 Da
Monoisotopic Mass58.04186 Da
IUPAC Namepropan-2-one
Traditional Nameacetone
CAS Registry Number67-64-1
SMILES
CC(C)=O
InChI Identifier
InChI=1S/C3H6O/c1-3(2)4/h1-2H3
InChI KeyCSCPPACGZOOCGX-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, simulated)Ahselim2022-02-22View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species Where Detected
Species NameSourceReference
Homo sapiens (Exhaled breath)KNApSAcK Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentKetones
Alternative Parents
Substituents
  • Ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-94.8 °CNot Available
Boiling Point56.00 to 57.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1000 mg/mL at 25 °CNot Available
LogP-0.24Hansch CH, Leo A and Hoekman DH. "Exploring QSAR: Hydrophobic, Electronic, and Steric Constraints. Volume 1" ACS Publications (1995).
Predicted Properties
PropertyValueSource
Water Solubility193 g/LALOGPS
logP-0.29ALOGPS
logP0.11ChemAxon
logS0.52ALOGPS
pKa (Strongest Acidic)19.51ChemAxon
pKa (Strongest Basic)-7.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity16.19 m³·mol⁻¹ChemAxon
Polarizability6.41 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0001659
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB008301
KNApSAcK IDC00048304
Chemspider ID175
KEGG Compound IDC00207
BioCyc IDACETONE
BiGG ID34257
Wikipedia LinkAcetone
METLIN ID3745
PubChem Compound180
PDB IDNot Available
ChEBI ID15347
Good Scents IDrw1001331
References
General References