OMEGA-PENTADECALACTONE (CHEM007075)

Record Information
Version1.0
Creation Date2016-05-19 02:21:08 UTC
Update Date2026-08-19 13:00:57 UTC
Accession NumberCHEM007075
Identification
Common NameOMEGA-PENTADECALACTONE
ClassSmall Molecule
Description
Exaltolide is found in fats and oils. Exaltolide is a constituent of angelica root oil (Angelica archangelica). Exaltolide is a flavouring agent
Contaminant Sources
  • Cosmetic Chemicals
  • EAFUS Chemicals
  • FooDB Chemicals
  • HPV EPA Chemicals
  • My Exposome Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant Type
  • PFAS
  • Phytotoxin
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
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, MeSH
ExaltolideMeSH
Chemical FormulaC15H28O2
Average Molecular Mass240.382 g/mol
Monoisotopic Mass240.209 g/mol
CAS Registry Number106-02-5
IUPAC Name1-oxacyclohexadecan-2-one
Traditional Nameexaltolide
SMILESO=C1CCCCCCCCCCCCCCO1
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
Chemical Taxonomy
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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
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
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0034455
FooDB IDFDB012864
Phenol Explorer IDNot Available
KNApSAcK IDC00056404
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkSynthetic musk
Chemspider ID205386
ChEBI IDNot Available
PubChem Compound ID235414
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.