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Showing NP-Card for 3-Heptanone (NP0047262)

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Record Information
Version2.0
Created at2022-03-17 20:37:15 UTC
Updated at2022-03-17 20:37:15 UTC
NP-MRD IDNP0047262
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-Heptanone
Description3-Heptanone, also known as aethylbutylketon or eptan-3-one, 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. Thus, 3-heptanone is considered to be an oxygenated hydrocarbon lipid molecule. 3-Heptanone is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 3-Heptanone is a fatty, fruity, and green tasting compound. Outside of the human body, 3-Heptanone has been detected, but not quantified in, a few different foods, such as corns, spearmints, and sweet cherries. This could make 3-heptanone a potential biomarker for the consumption of these foods. 3-Heptanone is found in Aspalathus linearis. 3-Heptanone was first documented in 2012 (PMID: 22284503). A dialkyl ketone with butyl and ethyl as the two alkyl groups (PMID: 23870484).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0047262 (3-Heptanone)


  Mrv0541 05061305572D          

  8  7  0  0  0  0            999 V2000
    1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
M  END
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3D MOL for NP0047262 (3-Heptanone)

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3D SDF for NP0047262 (3-Heptanone)

  Mrv0541 05061305572D          

  8  7  0  0  0  0            999 V2000
    1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0047262

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC(=O)CC

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O/c1-3-5-6-7(8)4-2/h3-6H2,1-2H3

> <INCHI_KEY>
NGAZZOYFWWSOGK-UHFFFAOYSA-N

> <FORMULA>
C7H14O

> <MOLECULAR_WEIGHT>
114.1855

> <EXACT_MASS>
114.10446507

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.271458220224645

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
heptan-3-one

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
2.3964888323333335

> <ALOGPS_LOGS>
-1.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.34090990473589

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
34.6506

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.96e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-heptanone

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0047262 (3-Heptanone)
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PDB for NP0047262 (3-Heptanone)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.516  -0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.518  -0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.185  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.517  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.851  -0.564   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       7.851   0.976   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    7                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    4    6    8                                                  
CONECT    8    7                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END

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3D PDB for NP0047262 (3-Heptanone)
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SMILES for NP0047262 (3-Heptanone)
CCCCC(=O)CC
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INCHI for NP0047262 (3-Heptanone)
InChI=1S/C7H14O/c1-3-5-6-7(8)4-2/h3-6H2,1-2H3
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Synonyms
ValueSource
AethylbutylketonChEBI
Butyl ethyl ketoneChEBI
Ethyl N-butyl ketoneChEBI
Ethyl-N-butyl ketoneChEBI
EthylbutylcetoneChEBI
N-Butyl ethyl ketoneChEBI
Alkaline potassium sodium tartrateHMDB
Eptan-3-oneHMDB
Ethyl butyl ketoneHMDB
Ethyl butyl ketone 3-heptanoneHMDB
EthylbutylketonHMDB
EtilbutilchetoneHMDB
Fehling'S reagent II for sugarsHMDB
FEMA 2545HMDB
Heptan-3-ONHMDB
Heptan-3-oneHMDB
N-C4H9COC2H5HMDB
N-Heptan-3-oneHMDB
3-HeptanoneChEBI
Chemical FormulaC7H14O
Average Mass114.1855 Da
Monoisotopic Mass114.10447 Da
IUPAC Nameheptan-3-one
Traditional Name3-heptanone
CAS Registry Number106-35-4
SMILES
CCCCC(=O)CC
InChI Identifier
InChI=1S/C7H14O/c1-3-5-6-7(8)4-2/h3-6H2,1-2H3
InChI KeyNGAZZOYFWWSOGK-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Aspalathus linearisLOTUS Database
Mentha spicataFooDB
Prunus aviumFooDB
    • J. P. Mattheis, D. A. Buchanan, and J. K. Fellman Volatile Constituents of Bing Sweet Cherry Frui...
Zea mays L.FooDB
    • Carlos Macku, and Takayuki Shibamoto. Headspace volatile compounds formed from heated corn oil an...
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
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.09ALOGPS
logP2.4ChemAxon
logS-1.5ALOGPS
pKa (Strongest Basic)-7.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity34.65 m³·mol⁻¹ChemAxon
Polarizability14.27 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0031482  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB008058  
KNApSAcK IDNot Available
Chemspider ID7514  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link3-Heptanone  
METLIN IDNot Available
PubChem Compound7802  
PDB IDNot Available
ChEBI ID50139  
Good Scents IDNot Available
References
General References
  1. Silva CL, Passos M, Camara JS: Solid phase microextraction, mass spectrometry and metabolomic approaches for detection of potential urinary cancer biomarkers--a powerful strategy for breast cancer diagnosis. Talanta. 2012 Jan 30;89:360-8. doi: 10.1016/j.talanta.2011.12.041. Epub 2011 Dec  22. [PubMed:22284503  ] 
  2. Mochalski P, Sponring A, King J, Unterkofler K, Troppmair J, Amann A: Release and uptake of volatile organic compounds by human hepatocellular carcinoma cells (HepG2) in vitro. Cancer Cell Int. 2013 Jul 17;13(1):72. doi: 10.1186/1475-2867-13-72. [PubMed:23870484  ]