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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:46:03 UTC
Update Date2019-07-23 06:09:42 UTC
HMDB IDHMDB0031867
Secondary Accession Numbers
  • HMDB31867
Metabolite Identification
Common Name4-Acetyl-6-tert-butyl-1,1-dimethylindane
Description4-Acetyl-6-tert-butyl-1,1-dimethylindane, also known as celestolide or chrysolide, belongs to the class of organic compounds known as indanes. Indanes are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring. 4-Acetyl-6-tert-butyl-1,1-dimethylindane is an extremely weak basic (essentially neutral) compound (based on its pKa). 4-Acetyl-6-tert-butyl-1,1-dimethylindane is an ambergris, animal, and cedar tasting compound. Outside of the human body,. 4-Acetyl-6-tert-butyl-1,1-dimethylindane is a potentially toxic compound. 4-acetyl-6-tert-butyl-1,1-dimethylindane belongs to the family of Acetophenones.
Structure
Data?1563862182
Synonyms
ValueSource
1-[6-(1,1-Dimethylethyl)-2,3-dihydro-1,1-dimethyl-1H-inden-4-yl]ethanone, 9ciHMDB
4-Acetyl-6-butyl-1,1-dimethylindaneHMDB
4-Acetyl-6-tert-butyl-1,1-dimethyl indanHMDB
6-Tert-butyl-1,1-dimethyl-4-indanyl methyl ketoneHMDB
6-Tert-butyl-1,1-dimethyl-4-indanyl methyl ketone, 8ciHMDB
6-Tert-butyl-1,1-dimethylindan-4-yl methyl ketoneHMDB
CelestolideHMDB
ChrysolideHMDB
EsperoneHMDB
FEMA 3653HMDB
Indane, 4-acetyl-1,1-dimethyl-6-(1,1-dimethylethyl)HMDB
Ketone, 6-tert-butyl-1,1-dimethyl-4-indanyl methylHMDB
Musk celestolideHMDB
Acetyl tert-butyl dimethylindanHMDB
Chemical FormulaC17H24O
Average Molecular Weight244.3719
Monoisotopic Molecular Weight244.18271539
IUPAC Name1-(6-tert-butyl-1,1-dimethyl-2,3-dihydro-1H-inden-4-yl)ethan-1-one
Traditional Name1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethanone
CAS Registry Number13171-00-1
SMILES
CC(=O)C1=C2CCC(C)(C)C2=CC(=C1)C(C)(C)C
InChI Identifier
InChI=1S/C17H24O/c1-11(18)14-9-12(16(2,3)4)10-15-13(14)7-8-17(15,5)6/h9-10H,7-8H2,1-6H3
InChI KeyIKTHMQYJOWTSJO-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as indanes. Indanes are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassIndanes
Sub ClassNot Available
Direct ParentIndanes
Alternative Parents
Substituents
  • Indane
  • Acetophenone
  • Aryl alkyl ketone
  • Aryl ketone
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Role

Industrial application:

Environmental role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point77.2 - 77.9 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.00092 g/LALOGPS
logP5.53ALOGPS
logP4.67ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)16.18ChemAxon
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity77.03 m³·mol⁻¹ChemAxon
Polarizability29.98 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9380000000-3c2198909e50fd471cd4Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9380000000-3c2198909e50fd471cd4Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-5890000000-c397f033683ac8eca4b4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0090000000-676f28523d9e3ca20af1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0290000000-1dced4ffe4585064ea08Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-02dr-4980000000-8a150833170604939f20Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0090000000-140d6fa198d0660b2e0cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0090000000-6ef8a34a506d27259edaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fbl-1490000000-2b68e030e06057d93f73Spectrum
MSMass Spectrum (Electron Ionization)splash10-004l-5590000000-5f1d82213591c3a43eedSpectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008551
KNApSAcK IDNot Available
Chemspider ID55495
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61585
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .