N-(HEPTAN-4-YL)BENZO[D][1,3]DIOXOLE-5-CARBOXAMIDE (CHEM005919)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:08:00 UTC
Update Date2016-11-09 01:09:38 UTC
Accession NumberCHEM005919
Identification
Common NameN-(HEPTAN-4-YL)BENZO[D][1,3]DIOXOLE-5-CARBOXAMIDE
ClassSmall Molecule
DescriptionN-(Heptan-4-yl)benzo[d][1,3]dioxole-5-carboxamide is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]")
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
N-(Prop-2-en-1-yl)-1,3-benzodioxole-5-carboxamideHMDB
N-Allyl-1,3-benzodioxole-5-carboxamideHMDB
N-Allyl-3,4-(methylenedioxy)-benzamideHMDB
N-Allyl-3,4-(methylenedioxy)benzamideHMDB
N-(Heptan-4-yl)-2H-1,3-benzodioxole-5-carboximidateHMDB
Chemical FormulaC15H21NO3
Average Molecular Mass263.332 g/mol
Monoisotopic Mass263.152 g/mol
CAS Registry Number745047-51-2
IUPAC NameN-(heptan-4-yl)-2H-1,3-benzodioxole-5-carboxamide
Traditional NameN-(heptan-4-yl)-2H-1,3-benzodioxole-5-carboxamide
SMILESCCCC(CCC)NC(=O)C1=CC=C2OCOC2=C1
InChI IdentifierInChI=1S/C15H21NO3/c1-3-5-12(6-4-2)16-15(17)11-7-8-13-14(9-11)19-10-18-13/h7-9,12H,3-6,10H2,1-2H3,(H,16,17)
InChI KeyYOBNUUGTIXQSPD-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzodioxoles
Sub ClassNot Available
Direct ParentBenzodioxoles
Alternative Parents
Substituents
  • Benzodioxole
  • Benzenoid
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Oxacycle
  • Carboxylic acid derivative
  • Acetal
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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 Solubility0.1 g/LALOGPS
logP3.32ALOGPS
logP3.38ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)14.72ChemAxon
pKa (Strongest Basic)-0.043ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area47.56 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity73.22 m³·mol⁻¹ChemAxon
Polarizability29.87 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-6940000000-4c5e5fba854de5dd818cSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0290000000-4bbd32ea3cf6839685c9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03dj-6690000000-09188a9a230d04354589Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-006y-9400000000-cb2e7056fba1ca0a9302Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0190000000-603233881d4be9d4e75fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0490000000-f64655af46d49b2dd100Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01vp-9600000000-f1002636141fa8791475Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0090000000-b9021f5353998a04f5a4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0090000000-6a8452df7c580f23a056Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-006x-9830000000-402ebb2fdbc9847c304aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0290000000-639f378c8798442546bcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0690000000-d7be88aa632dec231ddeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-2900000000-2506919175ee89b1fba9Spectrum
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
DrugBank IDNot Available
HMDB IDHMDB0032305
FooDB IDFDB009549
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID17207458
ChEBI IDNot Available
PubChem Compound ID22831877
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. EAFUS: Everything Added to Food in the United States.