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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:46:03 UTC
Update Date2022-03-07 02:53:09 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 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 ambergris, animal, and cedar tasting compound. Based on a literature review very few articles have been published on 4-Acetyl-6-tert-butyl-1,1-dimethylindane.
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 dimethylindanMeSH, HMDB
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

Source

Route of exposure

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point77.2 - 77.9 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+158.70231661259
DarkChem[M-H]-158.49631661259
DeepCCS[M+H]+167.68630932474
DeepCCS[M-H]-165.32830932474
DeepCCS[M-2H]-198.21430932474
DeepCCS[M+Na]+173.77930932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Acetyl-6-tert-butyl-1,1-dimethylindaneCC(=O)C1=C2CCC(C)(C)C2=CC(=C1)C(C)(C)C2153.9Standard polar33892256
4-Acetyl-6-tert-butyl-1,1-dimethylindaneCC(=O)C1=C2CCC(C)(C)C2=CC(=C1)C(C)(C)C1874.6Standard non polar33892256
4-Acetyl-6-tert-butyl-1,1-dimethylindaneCC(=O)C1=C2CCC(C)(C)C2=CC(=C1)C(C)(C)C1686.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 4-Acetyl-6-tert-butyl-1,1-dimethylindane EI-B (Non-derivatized)splash10-0006-9380000000-3c2198909e50fd471cd42017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 4-Acetyl-6-tert-butyl-1,1-dimethylindane EI-B (Non-derivatized)splash10-0006-9380000000-3c2198909e50fd471cd42018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Acetyl-6-tert-butyl-1,1-dimethylindane GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-5890000000-c397f033683ac8eca4b42017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Acetyl-6-tert-butyl-1,1-dimethylindane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-004l-5590000000-5f1d82213591c3a43eed2014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Acetyl-6-tert-butyl-1,1-dimethylindane 20V, Positive-QTOFsplash10-004i-0930000000-11d30ceb3052e662574a2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Acetyl-6-tert-butyl-1,1-dimethylindane 50V, Positive-QTOFsplash10-004i-0900000000-128699e7a5cd11d63d312021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Acetyl-6-tert-butyl-1,1-dimethylindane 40V, Positive-QTOFsplash10-00os-0900000000-8a968cd52d0f1284add62021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Acetyl-6-tert-butyl-1,1-dimethylindane 30V, Positive-QTOFsplash10-004i-0900000000-c34af0759d403e2772222021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Acetyl-6-tert-butyl-1,1-dimethylindane 10V, Positive-QTOFsplash10-0002-0290000000-38c043d7d1d49a49a28a2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Acetyl-6-tert-butyl-1,1-dimethylindane 20V, Positive-QTOFsplash10-004i-0930000000-47fbdf3a2fd0a87c36ea2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Acetyl-6-tert-butyl-1,1-dimethylindane 10V, Positive-QTOFsplash10-0002-0090000000-676f28523d9e3ca20af12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Acetyl-6-tert-butyl-1,1-dimethylindane 20V, Positive-QTOFsplash10-0002-0290000000-1dced4ffe4585064ea082016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Acetyl-6-tert-butyl-1,1-dimethylindane 40V, Positive-QTOFsplash10-02dr-4980000000-8a150833170604939f202016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Acetyl-6-tert-butyl-1,1-dimethylindane 10V, Negative-QTOFsplash10-0006-0090000000-140d6fa198d0660b2e0c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Acetyl-6-tert-butyl-1,1-dimethylindane 20V, Negative-QTOFsplash10-0006-0090000000-6ef8a34a506d27259eda2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Acetyl-6-tert-butyl-1,1-dimethylindane 40V, Negative-QTOFsplash10-0fbl-1490000000-2b68e030e06057d93f732016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Acetyl-6-tert-butyl-1,1-dimethylindane 10V, Positive-QTOFsplash10-0002-0090000000-1991aa96e60e82bf63be2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Acetyl-6-tert-butyl-1,1-dimethylindane 20V, Positive-QTOFsplash10-0002-0490000000-6a1cdabb9d62a34bba562021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Acetyl-6-tert-butyl-1,1-dimethylindane 40V, Positive-QTOFsplash10-004i-7960000000-71000b5b8b445ab009352021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Acetyl-6-tert-butyl-1,1-dimethylindane 10V, Negative-QTOFsplash10-0006-0090000000-62731d7c38803784835a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Acetyl-6-tert-butyl-1,1-dimethylindane 20V, Negative-QTOFsplash10-0006-0090000000-7a87d31e87fcb845f18f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Acetyl-6-tert-butyl-1,1-dimethylindane 40V, Negative-QTOFsplash10-0f9f-1980000000-9a622a7cc05077747fa62021-09-24Wishart LabView Spectrum
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
MarkerDB IDNot Available
Good Scents 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.. .