Record Information
Version1.0
Creation date2015-10-09 22:33:08 UTC
Update date2017-01-19 02:36:39 UTC
FoodComEx IDPC000868
FoodDB RecordFDB008055
Chemical Information
Name2-Heptanone
Description2-Heptanone, also known as butylacetone or heptan-2-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). 2-Heptanone is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. It is a colorless, water-like liquid with a blue-cheesy, banana-like, fruity or cinnamon odor. It has a cheesy, cocount-like taste. 2-Heptanone is an FDA-approved food additive and is also used as a perfuming agent or fragrance in cosmetics. 2-Heptanone can be added to baked goods, condiments and hard candy. 2-Heptanone occurs naturally in certain foods such as beer, white bread, butter, various cheeses and potato chips. 2-Heptanone is one of the metabolites of n-heptane found in the urine of employees exposed to heptane in shoe and tire factories.
CAS Number110-43-0
Structure
Thumb
Synonyms
SynonymSource
1-Methylhexanalbiospider
2-Oxoheptanebiospider
Amyl methyl ketonedb_source
Butylacetonebiospider
FEMA 2544db_source
Heptan-2-onebiospider
Ketone, methyl pentylbiospider
Methyl amyl ketonebiospider
Methyl n-amyl ketonebiospider
Methyl n-pentyl ketonebiospider
Methyl pentyl ketonedb_source
Methyl-amyl-cetonebiospider
Methyl-n-amylketonebiospider
Methyl-n-pentyl ketonebiospider
N-amyl methyl ketonebiospider
N-pentyl methyl ketonebiospider
Pentyl methyl ketonebiospider
Chemical FormulaC7H14O
IUPAC nameheptan-2-one
InChI IdentifierInChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3
InChI KeyCATSNJVOTSVZJV-UHFFFAOYSA-N
Isomeric SMILESCCCCCC(C)=O
Average Molecular Weight114.1855
Monoisotopic Molecular Weight114.10446507
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
Physico-Chemical Properties - Experimental
PropertyValueReference
Experimental logP1.98HANSCH,C ET AL. (1995)
Experimental Water Solubility4.3 mg/mL at 25 oCRIDDICK,JA et al. (1986)
Melting PointFp -35.5°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 7785AF
Toronto Research Chemicals H281505