Naphtho[2,1-b]furan, dodecahydro-3a,6,6,9a-tetramethyl- (CHEM012094)

Record Information
Version1.0
Creation Date2016-05-19 03:49:37 UTC
Update Date2026-08-19 17:37:39 UTC
Accession NumberCHEM012094
Identification
Common NameNaphtho[2,1-b]furan, dodecahydro-3a,6,6,9a-tetramethyl-
ClassSmall Molecule
Description
Ambronide is a flavouring ingredient.
Contaminant Sources
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3a,6,6,9a-tetramethyldodecahydronaphtho[2,1-b]FuranHMDB
3a,6,6,9a-tetramethylperhydronaphtho[2,1-b]FuranHMDB
AmberlynHMDB
AmbroxHMDB, MeSH
AmbroxanHMDB
Bicyclofarnesyl epoxideHMDB
FEMA 3471HMDB
N-EpoxideHMDB
CetaloxMeSH, HMDB
Chemical FormulaC16H28O
Average Molecular Mass236.393 g/mol
Monoisotopic Mass236.214 g/mol
CAS Registry Number3738-00-9
IUPAC Name3a,6,6,9a-tetramethyl-dodecahydronaphtho[2,1-b]furan
Traditional Nameambroxan
SMILESCC12CCC3C(C)(C)CCCC3(C)C1CCO2
InChI IdentifierInChI=1S/C16H28O/c1-14(2)8-5-9-15(3)12(14)6-10-16(4)13(15)7-11-17-16/h12-13H,5-11H2,1-4H3
InChI KeyYPZUZOLGGMJZJO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassNaphthofurans
Sub ClassNot Available
Direct ParentNaphthofurans
Alternative Parents
Substituents
  • Naphthofuran
  • Tetrahydrofuran
  • Oxacycle
  • Ether
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic 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 Solubility0.00035 g/LALOGPS
logP4.25ALOGPS
logP3.98ChemAxon
logS-5.8ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity71.4 m³·mol⁻¹ChemAxon
Polarizability29.02 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
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 IDHMDB0036831
FooDB IDFDB015782
Phenol Explorer IDNot Available
KNApSAcK IDC00048319
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID96437
ChEBI IDNot Available
PubChem Compound ID107166
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.