Record Information
Version1.0
Creation date2015-10-09 22:31:55 UTC
Update date2017-01-19 02:36:32 UTC
FoodComEx IDPC000680
FoodDB RecordFDB008059
Chemical Information
Name4-Heptanone
DescriptionFlavouring ingredient Is a volatile organic ketone found in almost all urine samples of normal individuals. (PMID 15996539); It has been hypothesized that arises from in vivo beta-oxidation of 2-ethylhexanoic acid (EHA) from plasticizers, similar to formation of 3-heptanone from valproic acid. (PMID 11282094).
CAS Number123-19-3
Structure
Thumb
Synonyms
SynonymSource
(n-C3H7)2CObiospider
4-Oxoheptanebiospider
Butyronedb_source
Di-n-propyl ketonebiospider
Dipropyl ketonedb_source
Dipropyl ketone [UN2710] [Flammable liquid]biospider
FEMA 2546db_source
Heptan-4-onebiospider
Propyl ketonebiospider
Chemical FormulaC7H14O
IUPAC nameheptan-4-one
InChI IdentifierInChI=1S/C7H14O/c1-3-5-7(8)6-4-2/h3-6H2,1-2H3
InChI KeyHCFAJYNVAYBARA-UHFFFAOYSA-N
Isomeric SMILESCCCC(=O)CCC
Average Molecular Weight114.1855
Monoisotopic Molecular Weight114.10446507
Chemical Taxonomy
ClassificationNot classified
Physico-Chemical Properties - Experimental
PropertyValueReference
Experimental logPNot Available
Experimental Water Solubility3.2 mg/mL at 25 oCYALKOWSKY,SH & DANNENFELSER,RM (1992)
Melting PointMp -32.6°DFC
Foods of Origin
FoodContent Range AverageReference
FoodReference
Production Data
Production Methodcommercial
Production Method ReferenceNot Available
Production Method Reference FileNot Available
Quantity AvailableProduction upon request, up to 2 g
Delivery TimeNot Available
Storage Formliquid
Storage Conditions-80°C
StabilityNot Available
PurityNot Available
Spectra
Spectral Data Upon RequestNot Available
Provider Information
Contact NameContact InstitutionContact Email
Rosa Vazquez Fresnovazquezf@ualberta.ca
Commercial Vendors
AKSci 7788AF