Record Information
Version1.0
Creation date2010-04-08 22:14:52 UTC
Update date2015-07-21 06:43:43 UTC
Primary IDFDB020212
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameEthylene brassylate
DescriptionEthylene brassylate, also known as astratone or emeressence 1150, 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. Ethylene brassylate is an extremely weak basic (essentially neutral) compound (based on its pKa). Ethylene brassylate is a sweet, ambrette, and floral tasting compound.
CAS Number105-95-3
Structure
Thumb
Synonyms
SynonymSource
Ethylene brassylic acidGenerator
AstratoneHMDB
Emeressence 1150HMDB
Ethylene undecane dicarboxylateHMDB
Musk THMDB
Tridecanedioic acid, cyclic ethylene esterHMDB
1,4-Dioxacycloheptadecane-5,17-dioneHMDB
Ethylene brassylateMeSH
Predicted Properties
PropertyValueSource
Water Solubility0.022 g/LALOGPS
logP4.25ALOGPS
logP3.72ChemAxon
logS-4.1ALOGPS
pKa (Strongest Basic)-6.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.6 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity72.52 m³·mol⁻¹ChemAxon
Polarizability30.9 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC15H26O4
IUPAC name1,4-dioxacycloheptadecane-5,17-dione
InChI IdentifierInChI=1S/C15H26O4/c16-14-10-8-6-4-2-1-3-5-7-9-11-15(17)19-13-12-18-14/h1-13H2
InChI KeyXRHCAGNSDHCHFJ-UHFFFAOYSA-N
Isomeric SMILESO=C1CCCCCCCCCCCC(=O)OCCO1
Average Molecular Weight270.3645
Monoisotopic Molecular Weight270.18310932
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 ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 66.64%; H 9.69%; O 23.67%DFC
Melting PointMp 0-7°DFC
Boiling PointBp2.5 160-170° (lit. gives a pressure range)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 Indexn20D 1.4702DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-053e-9200000000-1efb500eb93f7a32c43dView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052g-9100000000-c138c1e80c441c9c94e9View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-053e-9200000000-1efb500eb93f7a32c43dView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052g-9100000000-c138c1e80c441c9c94e9View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-0090000000-b9b0d832bcc1738596acView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0090000000-2bf2fca4f6ac0db3d045View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0kmi-1960000000-345ee6946c62097b6c82View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0007-9710000000-84c1b8e2430198ec214fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-25c3e4adcfe33c21f4cdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-066r-2940000000-af1b721105f471c8b26fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a5c-8940000000-1c2d719eef2fceccce3bView in MoNA
ChemSpider ID54974
ChEMBL IDCHEMBL2059298
KEGG Compound IDNot Available
Pubchem Compound ID61014
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40459
CRC / DFC (Dictionary of Food Compounds) IDMMQ41-U:MMQ41-U
EAFUS ID1155
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1002471
SuperScent ID61014
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
musty
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
musky
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
powdery
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
floral
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
ambrette
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
musk
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
woody
  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