Canmetcon
Record Information
Version1.0
Creation date2010-04-08 22:10:24 UTC
Update date2018-05-28 23:39:46 UTC
Primary IDFDB012864
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameExaltolide
DescriptionConstituent of angelica root oil (Angelica archangelica). Flavouring agent. Exaltolide is found in fats and oils, herbs and spices, and green vegetables.
CAS Number106-02-5
Structure
Thumb
Synonyms
SynonymSource
1, 15-PentadecanolideHMDB
1,15-PentadecanolideHMDB
1-Oxa-2-cyclohexadecanoneHMDB
15-Hydroxypentadecanoic acid lactoneHMDB
15-Hydroxypentadecanoic acid, lactoneHMDB
15-PentadecanolactoneHMDB
15-PentadecanolideHMDB
2-PentadecaloneHMDB
CyclopentadecanolactoneHMDB
CyclopentadecanolideHMDB
FEMA 2840HMDB
MuskalactoneHMDB
MuskolactoneHMDB
Omega-pentadecalactoneHMDB
Oxacyclohexadecan-2-one, 9ci, 8ciHMDB
PentadecalactoneHMDB
Pentadecan-15-olideHMDB
Pentadecano-15-lactoneHMDB
Pentadecanoic acid, 15-hydroxy-, .xi.-lactoneHMDB
Pentadecanoic acid, 15-hydroxy-, laquo xiraquo -lactoneHMDB
PentadecanolactoneHMDB
PentadecanolideHMDB
PentalideHMDB
ThibetolideHMDB
ExaltolideMeSH
Oxacyclohexadecan-2-one, 9CI, 8CIdb_source
Pentadecanoic acid, 15-hydroxy-, «xi»-lactonebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.00058 g/LALOGPS
logP5.84ALOGPS
logP5.04ChemAxon
logS-5.6ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity70.92 m³·mol⁻¹ChemAxon
Polarizability29.69 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC15H28O2
IUPAC name1-oxacyclohexadecan-2-one
InChI IdentifierInChI=1S/C15H28O2/c16-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-17-15/h1-14H2
InChI KeyFKUPPRZPSYCDRS-UHFFFAOYSA-N
Isomeric SMILESO=C1CCCCCCCCCCCCCCO1
Average Molecular Weight240.3816
Monoisotopic Molecular Weight240.20893014
Classification
Description belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassMacrolides and analogues
Sub ClassNot Available
Direct ParentMacrolides and analogues
Alternative Parents
Substituents
  • Macrolide
  • Lactone
  • Carboxylic acid ester
  • Oxacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 74.95%; H 11.74%; O 13.31%DFC
Melting PointMp 52-53°DFC
Boiling PointBp15 176°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9100000000-d4c22e0ccf95d372054eView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9100000000-d4c22e0ccf95d372054eView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-0090000000-308276be736186cc9f94View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0490000000-6663c537ec811fb8ba56View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0005-0910000000-c8c0a59ec30b2cc18dfcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-06ul-4900000000-edc5e93c39c5fe470bd7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0190000000-bc538d2fb05e4f2fe79dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-3940000000-76ff715d4068f37a2514View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0btc-9620000000-8e2107e053967b8d1d5eView in MoNA
ChemSpider ID205386
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID235414
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34455
CRC / DFC (Dictionary of Food Compounds) IDHJM36-E:HMN94-U
EAFUS ID2892
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1004211
SuperScent ID235414
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
musky
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
musk
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
animal
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
powdery
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
natural
  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