6-Isopropyl-3-methyl-2-methylenecyclohexanone
PubChem CID
2750473
Structure
Molecular Formula
Synonyms
- 6-Isopropyl-3-methyl-2-methylenecyclohexanone
- 91280-38-5
- DTXSID601345956
- AKOS004905653
Molecular Weight
166.26 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2005-07-19
- Modify:2025-01-11
Chemical Structure Depiction
3-methyl-2-methylidene-6-propan-2-ylcyclohexan-1-one
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C11H18O/c1-7(2)10-6-5-8(3)9(4)11(10)12/h7-8,10H,4-6H2,1-3H3
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
IRMRWAWQVBGNMC-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
CC1CCC(C(=O)C1=C)C(C)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C11H18O
Computed by PubChem 2.1 (PubChem release 2019.06.18)
91280-38-5
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
166.26 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
3.2
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
166.135765193 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
166.135765193 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
17.1 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
12
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
203
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
2
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)
MoNA ID
MS Category
Experimental
MS Type
GC-MS
MS Level
MS1
Instrument
JEOL JMS-D-3000
Instrument Type
EI-B
Ionization Mode
positive
Top 5 Peaks
124 99.99
95 41.73
42 37.05
55 32.72
109 29.37
License
CC BY-NC-SA
Accession ID
Authors
MASS SPECTROSCOPY SOC. OF JAPAN (MSSJ)
Instrument
JEOL JMS-D-3000
Instrument Type
EI-B
MS Level
MS
Ionization Mode
POSITIVE
Ionization
ENERGY 70 eV
Top 5 Peaks
124 999
95 417
42 371
55 327
109 294
License
CC BY-NC-SA
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Connectivity Count
Same Parent, Connectivity Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- EPA DSSTox6-Isopropyl-3-methyl-2-methylenecyclohexanonehttps://comptox.epa.gov/dashboard/DTXSID601345956
- Japan Chemical Substance Dictionary (Nikkaji)
- MassBank Europe6-ISOPROPYL-3-METHYL-2-METHYLENECYCLOHEXANONEhttps://massbank.eu/MassBank/Result.jsp?inchikey=IRMRWAWQVBGNMC-UHFFFAOYSA-N
- MassBank of North America (MoNA)LICENSEThe content of the MoNA database is licensed under CC BY 4.0.https://mona.fiehnlab.ucdavis.edu/documentation/license6-ISOPROPYL-3-METHYL-2-METHYLENECYCLOHEXANONEhttps://mona.fiehnlab.ucdavis.edu/spectra/browse?query=exists(compound.metaData.name:%27InChIKey%27%20and%20compound.metaData.value:%27IRMRWAWQVBGNMC-UHFFFAOYSA-N%27)
- SpectraBase6-Isopropyl-3-methyl-2-methylenecyclohexanonehttps://spectrabase.com/spectrum/HHSlJiliJXH
- Springer Nature
- PubChem
CONTENTS