Record Information
Version1.0
Creation date2010-04-08 22:08:08 UTC
Update date2015-07-20 22:23:33 UTC
Primary IDFDB008551
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name4-Acetyl-6-tert-butyl-1,1-dimethylindane
DescriptionFlavouring ingredient
CAS Number13171-00-1
Structure
Thumb
Synonyms
SynonymSource
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
1-[6-(1,1-Dimethylethyl)-2,3-dihydro-1,1-dimethyl-1H-inden-4-yl]ethanone, 9CIdb_source
6-tert-Butyl-1,1-dimethyl-4-indanyl methyl ketonebiospider
6-tert-Butyl-1,1-dimethyl-4-indanyl methyl ketone, 8CIdb_source
6-tert-Butyl-1,1-dimethylindan-4-yl methyl ketonebiospider
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC17H24O
IUPAC name1-(6-tert-butyl-1,1-dimethyl-2,3-dihydro-1H-inden-4-yl)ethan-1-one
InChI IdentifierInChI=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
Isomeric SMILESCC(=O)C1=C2CCC(C)(C)C2=CC(=C1)C(C)(C)C
Average Molecular Weight244.3719
Monoisotopic Molecular Weight244.18271539
Classification
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
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 83.55%; H 9.90%; O 6.55%DFC
Melting PointMp 77.2-77.9°DFC
Boiling PointNot Available
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 IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9380000000-3c2198909e50fd471cd4View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9380000000-3c2198909e50fd471cd4View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-5890000000-c397f033683ac8eca4b4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0090000000-676f28523d9e3ca20af1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0290000000-1dced4ffe4585064ea08View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-02dr-4980000000-8a150833170604939f20View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0090000000-140d6fa198d0660b2e0cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0090000000-6ef8a34a506d27259edaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fbl-1490000000-2b68e030e06057d93f73View in MoNA
MSMass Spectrum (Electron Ionization)splash10-004l-5590000000-5f1d82213591c3a43eedView in MoNA
ChemSpider ID55495
ChEMBL IDCHEMBL3188960
KEGG Compound IDNot Available
Pubchem Compound ID61585
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31867
CRC / DFC (Dictionary of Food Compounds) IDDNC02-D:DNC02-D
EAFUS ID53
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1007691
SuperScent IDNot Available
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
animal
  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.
cedar
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
ambergris
  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