Record Information
Version1.0
Creation date2010-04-08 22:07:54 UTC
Update date2018-01-23 19:00:38 UTC
Primary IDFDB008058
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-Heptanone
DescriptionFlavouring ingredient. 3-Heptanone is found in spearmint.
CAS Number106-35-4
Structure
Thumb
Synonyms
SynonymSource
3-HeptanoneChEBI
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
N-C4H9COC2H5HMDB
N-Heptan-3-oneHMDB
Heptan-3-oneHMDB
Aethylbutylketon (german)biospider
Ethyl butyl ketone 3-Heptanonebiospider
Ethyl n-butyl ketonebiospider
Ethyl-n-butyl ketonebiospider
Fehling's reagent II for sugarsbiospider
Heptan-3-onbiospider
N-butyl ethyl ketonebiospider
n-C4H9COC2H5biospider
n-Heptan-3-onebiospider
Predicted Properties
PropertyValueSource
Water Solubility3.96 g/LALOGPS
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC7H14O
IUPAC nameheptan-3-one
InChI IdentifierInChI=1S/C7H14O/c1-3-5-6-7(8)4-2/h3-6H2,1-2H3
InChI KeyNGAZZOYFWWSOGK-UHFFFAOYSA-N
Isomeric SMILESCCCCC(=O)CC
Average Molecular Weight114.1855
Monoisotopic Molecular Weight114.10446507
Classification
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
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 73.63%; H 12.36%; O 14.01%DFC
Melting Point-39 oC
Boiling PointBp 149-152°DFC
Experimental Water Solubility4.3 mg/mL at 20 oCFLICK,EW (1991)
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd20 0.82DFC
Refractive Indexn20D 1.4115DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-056r-9000000000-4e65dc079db33fe23a4bView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-9000000000-40ada3eeb51322d0129fView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-9000000000-884a26b430e5a2b0ca43View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ab9-9100000000-0bdca1841d57cf5f49f6View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-056r-9000000000-4e65dc079db33fe23a4bView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-9000000000-40ada3eeb51322d0129fView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-9000000000-884a26b430e5a2b0ca43View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ab9-9100000000-0bdca1841d57cf5f49f6View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9000000000-a320b93f9115562ce5f6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-3900000000-cc0299b1fd1f8d3066faView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-066u-9300000000-6831d09e5cd8fc71f518View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-b0923efd762ce51af5dbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-1900000000-ed06430f7e365b62957cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-9800000000-86d6d6228d505357fc8fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0aou-9000000000-b6800cb34f7041dc1399View in MoNA
ChemSpider ID7514
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID7802
Pubchem Substance IDNot Available
ChEBI ID50139
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31482
CRC / DFC (Dictionary of Food Compounds) IDDBM26-F:DBM26-F
EAFUS ID1581
Dr. Duke IDHEPTAN-3-ONE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1025651
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
powerful
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fatty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).